data_A1AVX
# 
_chem_comp.id                                    A1AVX 
_chem_comp.name                                  "N-[2-(5-{4-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}-2,3-dihydro-1H-indole-1-carbonyl)phenyl]-N-methylmethanesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H27 Cl F3 N5 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-24 
_chem_comp.pdbx_modified_date                    2025-02-07 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        658.112 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AVX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9CD0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1AVX C10  C1  C  0 1 N N N N N N 13.127 37.974 -5.448  3.836   -0.115 1.152  C10  A1AVX 1  
A1AVX C15  C2  C  0 1 Y N N N N N 9.505  35.629 -7.674  -1.351  -2.690 -0.164 C15  A1AVX 2  
A1AVX C17  C3  C  0 1 Y N N N N N 7.973  34.139 -6.558  -3.359  -1.490 0.384  C17  A1AVX 3  
A1AVX C21  C4  C  0 1 N N N N N N 6.555  32.167 -5.831  -5.571  -0.484 0.528  C21  A1AVX 4  
A1AVX C24  C5  C  0 1 Y N N N N N 7.647  30.075 -5.118  -7.604  -1.298 -0.658 C24  A1AVX 5  
A1AVX C26  C6  C  0 1 Y N N N N N 6.651  27.927 -5.461  -9.322  0.230  -1.337 C26  A1AVX 6  
A1AVX C28  C7  C  0 1 Y N N N N N 5.475  29.893 -6.202  -7.389  1.067  -0.189 C28  A1AVX 7  
A1AVX C02  C8  C  0 1 Y N N N N N 13.583 37.837 -0.637  7.665   -0.549 -1.183 C02  A1AVX 8  
A1AVX C04  C9  C  0 1 Y N N N N N 13.452 37.778 -2.908  5.585   0.093  -0.414 C04  A1AVX 9  
A1AVX C06  C10 C  0 1 N N N N N N 11.527 39.040 -3.839  3.904   -1.503 -0.835 C06  A1AVX 10 
A1AVX C07  C11 C  0 1 N N N N N N 10.386 38.517 -4.707  2.385   -1.701 -0.810 C07  A1AVX 11 
A1AVX C09  C12 C  0 1 N N N N N N 11.942 37.457 -6.270  2.314   -0.256 1.259  C09  A1AVX 12 
A1AVX C14  C13 C  0 1 Y N N N N N 8.894  36.664 -6.959  -0.727  -2.175 0.957  C14  A1AVX 13 
A1AVX C16  C14 C  0 1 Y N N N N N 9.027  34.341 -7.441  -2.659  -2.349 -0.449 C16  A1AVX 14 
A1AVX C18  C15 C  0 1 Y N N N N N 7.367  35.163 -5.785  -2.725  -0.983 1.520  C18  A1AVX 15 
A1AVX C19  C16 C  0 1 Y N N N N N 7.863  36.447 -6.020  -1.418  -1.321 1.797  C19  A1AVX 16 
A1AVX C23  C17 C  0 1 Y N N N N N 6.528  30.669 -5.758  -6.874  -0.236 -0.116 C23  A1AVX 17 
A1AVX C25  C18 C  0 1 Y N N N N N 7.711  28.682 -4.982  -8.818  -1.059 -1.262 C25  A1AVX 18 
A1AVX C27  C19 C  0 1 Y N N N N N 5.554  28.527 -6.066  -8.613  1.289  -0.807 C27  A1AVX 19 
A1AVX C33  C20 C  0 1 N N N N N N 4.268  29.399 -9.470  -3.978  1.991  -0.147 C33  A1AVX 20 
A1AVX C34  C21 C  0 1 N N N N N N 2.972  30.043 -6.305  -6.955  2.591  1.709  C34  A1AVX 21 
A1AVX C35  C22 C  0 1 N N N N N N 8.797  31.986 -7.146  -4.889  -2.027 -1.311 C35  A1AVX 22 
A1AVX C36  C23 C  0 1 N N N N N N 9.411  33.011 -8.064  -3.566  -2.760 -1.587 C36  A1AVX 23 
A1AVX C37  C24 C  0 1 Y N N N N N 14.648 37.032 -3.060  6.095   1.294  0.068  C37  A1AVX 24 
A1AVX C38  C25 C  0 1 Y N N N N N 15.266 36.744 -1.896  7.442   1.568  -0.095 C38  A1AVX 25 
A1AVX C39  C26 C  0 1 Y N N N N N 14.773 37.095 -0.652  8.237   0.627  -0.733 C39  A1AVX 26 
A1AVX C40  C27 C  0 1 N N N N N N 16.582 35.925 -1.972  8.032   2.859  0.413  C40  A1AVX 27 
A1AVX F41  F1  F  0 1 N N N N N N 17.314 36.319 -2.929  8.473   2.683  1.729  F41  A1AVX 28 
A1AVX F42  F2  F  0 1 N N N N N N 17.183 35.972 -0.836  9.113   3.227  -0.396 F42  A1AVX 29 
A1AVX F43  F3  F  0 1 N N N N N N 16.319 34.739 -2.233  7.059   3.863  0.377  F43  A1AVX 30 
A1AVX N03  N1  N  0 1 Y N N N N N 12.985 38.172 -1.754  6.376   -0.781 -1.018 N03  A1AVX 31 
A1AVX N05  N2  N  0 1 N N N N N N 12.717 38.175 -4.053  4.234   -0.192 -0.260 N05  A1AVX 32 
A1AVX N08  N3  N  0 1 N N N N N N 10.808 38.418 -6.072  1.909   -1.488 0.566  N08  A1AVX 33 
A1AVX N20  N4  N  0 1 N N N N N N 7.705  32.707 -6.498  -4.660  -1.273 -0.076 N20  A1AVX 34 
A1AVX N29  N5  N  0 1 N N N N N N 4.299  30.397 -6.840  -6.675  2.132  0.346  N29  A1AVX 35 
A1AVX O12  O1  O  0 1 N N N N N N 10.132 38.293 -8.465  1.117   -2.415 2.711  O12  A1AVX 36 
A1AVX O13  O2  O  0 1 N N N N N N 8.660  39.284 -6.914  1.186   -3.846 0.663  O13  A1AVX 37 
A1AVX O22  O3  O  0 1 N N N N N N 5.702  32.829 -5.332  -5.319  0.023  1.604  O22  A1AVX 38 
A1AVX O31  O4  O  0 1 N N N N N N 3.430  31.873 -8.725  -5.463  4.206  -0.045 O31  A1AVX 39 
A1AVX O32  O5  O  0 1 N N N N N N 5.773  31.442 -8.658  -5.885  2.626  -1.902 O32  A1AVX 40 
A1AVX S11  S1  S  0 1 N N N N N N 9.596  38.282 -7.229  0.943   -2.606 1.314  S11  A1AVX 41 
A1AVX S30  S2  S  0 1 N N N N N N 4.454  30.870 -8.422  -5.506  2.881  -0.557 S30  A1AVX 42 
A1AVX CL01 CL1 CL 0 0 N N N N N N 12.894 38.381 0.891   8.654   -1.731 -1.982 CL01 A1AVX 43 
A1AVX H102 H1  H  0 0 N N N N N N 13.945 37.240 -5.486  4.143   0.847  1.564  H102 A1AVX 44 
A1AVX H101 H2  H  0 0 N N N N N N 13.473 38.930 -5.868  4.316   -0.919 1.710  H101 A1AVX 45 
A1AVX H151 H3  H  0 0 N N N N N N 10.307 35.818 -8.372  -0.813  -3.357 -0.822 H151 A1AVX 46 
A1AVX H241 H4  H  0 0 N N N N N N 8.446  30.694 -4.737  -7.214  -2.303 -0.606 H241 A1AVX 47 
A1AVX H261 H5  H  0 0 N N N N N N 6.679  26.852 -5.362  -10.275 0.407  -1.814 H261 A1AVX 48 
A1AVX H062 H6  H  0 0 N N N N N N 11.232 39.009 -2.780  4.383   -2.288 -0.250 H062 A1AVX 49 
A1AVX H061 H7  H  0 0 N N N N N N 11.765 40.076 -4.123  4.260   -1.548 -1.865 H061 A1AVX 50 
A1AVX H072 H8  H  0 0 N N N N N N 10.082 37.523 -4.348  1.910   -0.981 -1.477 H072 A1AVX 51 
A1AVX H071 H9  H  0 0 N N N N N N 9.532  39.208 -4.640  2.142   -2.714 -1.131 H071 A1AVX 52 
A1AVX H091 H10 H  0 0 N N N N N N 12.214 37.411 -7.335  2.025   -0.314 2.309  H091 A1AVX 53 
A1AVX H092 H11 H  0 0 N N N N N N 11.651 36.455 -5.922  1.833   0.603  0.791  H092 A1AVX 54 
A1AVX H181 H12 H  0 0 N N N N N N 6.582  34.965 -5.070  -3.257  -0.312 2.179  H181 A1AVX 55 
A1AVX H191 H13 H  0 0 N N N N N N 7.452  37.285 -5.476  -0.931  -0.918 2.673  H191 A1AVX 56 
A1AVX H251 H14 H  0 0 N N N N N N 8.563  28.209 -4.517  -9.381  -1.880 -1.681 H251 A1AVX 57 
A1AVX H271 H15 H  0 0 N N N N N N 4.749  27.910 -6.436  -9.015  2.290  -0.866 H271 A1AVX 58 
A1AVX H333 H16 H  0 0 N N N N N N 5.050  28.667 -9.218  -3.848  1.972  0.935  H333 A1AVX 59 
A1AVX H332 H17 H  0 0 N N N N N N 3.278  28.951 -9.300  -4.040  0.970  -0.523 H332 A1AVX 60 
A1AVX H331 H18 H  0 0 N N N N N N 4.363  29.688 -10.527 -3.129  2.497  -0.606 H331 A1AVX 61 
A1AVX H342 H19 H  0 0 N N N N N N 2.191  30.517 -6.918  -6.323  2.050  2.412  H342 A1AVX 62 
A1AVX H341 H20 H  0 0 N N N N N N 2.846  28.951 -6.331  -6.748  3.659  1.781  H341 A1AVX 63 
A1AVX H343 H21 H  0 0 N N N N N N 2.889  30.397 -5.267  -8.003  2.407  1.946  H343 A1AVX 64 
A1AVX H351 H22 H  0 0 N N N N N N 9.530  31.636 -6.404  -5.124  -1.348 -2.131 H351 A1AVX 65 
A1AVX H352 H23 H  0 0 N N N N N N 8.415  31.127 -7.717  -5.698  -2.745 -1.171 H352 A1AVX 66 
A1AVX H361 H24 H  0 0 N N N N N N 10.505 32.898 -8.100  -3.147  -2.441 -2.541 H361 A1AVX 67 
A1AVX H362 H25 H  0 0 N N N N N N 8.999  32.922 -9.080  -3.720  -3.839 -1.580 H362 A1AVX 68 
A1AVX H371 H26 H  0 0 N N N N N N 15.030 36.722 -4.021  5.448   2.005  0.561  H371 A1AVX 69 
A1AVX H391 H27 H  0 0 N N N N N N 15.278 36.812 0.260   9.291   0.811  -0.877 H391 A1AVX 70 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1AVX C02 CL01 SING N N 1  
A1AVX N03 C02  DOUB Y N 2  
A1AVX C04 N03  SING Y N 3  
A1AVX C06 N05  SING N N 4  
A1AVX C07 C06  SING N N 5  
A1AVX N08 C07  SING N N 6  
A1AVX C10 C09  SING N N 7  
A1AVX C09 N08  SING N N 8  
A1AVX S11 N08  SING N N 9  
A1AVX O12 S11  DOUB N N 10 
A1AVX O13 S11  DOUB N N 11 
A1AVX C14 S11  SING N N 12 
A1AVX C15 C14  DOUB Y N 13 
A1AVX C16 C15  SING Y N 14 
A1AVX C17 C16  DOUB Y N 15 
A1AVX C19 C18  DOUB Y N 16 
A1AVX C18 C17  SING Y N 17 
A1AVX N20 C17  SING N N 18 
A1AVX O22 C21  DOUB N N 19 
A1AVX C23 C21  SING N N 20 
A1AVX C24 C23  DOUB Y N 21 
A1AVX C25 C24  SING Y N 22 
A1AVX C26 C25  DOUB Y N 23 
A1AVX C27 C26  SING Y N 24 
A1AVX C28 C27  DOUB Y N 25 
A1AVX N29 C28  SING N N 26 
A1AVX O31 S30  DOUB N N 27 
A1AVX O32 S30  DOUB N N 28 
A1AVX C33 S30  SING N N 29 
A1AVX S30 N29  SING N N 30 
A1AVX C34 N29  SING N N 31 
A1AVX C21 N20  SING N N 32 
A1AVX C35 N20  SING N N 33 
A1AVX C36 C35  SING N N 34 
A1AVX N05 C04  SING N N 35 
A1AVX C37 C04  DOUB Y N 36 
A1AVX C38 C37  SING Y N 37 
A1AVX C39 C38  DOUB Y N 38 
A1AVX C40 C38  SING N N 39 
A1AVX F41 C40  SING N N 40 
A1AVX F42 C40  SING N N 41 
A1AVX F43 C40  SING N N 42 
A1AVX C02 C39  SING Y N 43 
A1AVX N05 C10  SING N N 44 
A1AVX C14 C19  SING Y N 45 
A1AVX C16 C36  SING N N 46 
A1AVX C23 C28  SING Y N 47 
A1AVX C10 H102 SING N N 48 
A1AVX C10 H101 SING N N 49 
A1AVX C15 H151 SING N N 50 
A1AVX C24 H241 SING N N 51 
A1AVX C26 H261 SING N N 52 
A1AVX C06 H062 SING N N 53 
A1AVX C06 H061 SING N N 54 
A1AVX C07 H072 SING N N 55 
A1AVX C07 H071 SING N N 56 
A1AVX C09 H091 SING N N 57 
A1AVX C09 H092 SING N N 58 
A1AVX C18 H181 SING N N 59 
A1AVX C19 H191 SING N N 60 
A1AVX C25 H251 SING N N 61 
A1AVX C27 H271 SING N N 62 
A1AVX C33 H333 SING N N 63 
A1AVX C33 H332 SING N N 64 
A1AVX C33 H331 SING N N 65 
A1AVX C34 H342 SING N N 66 
A1AVX C34 H341 SING N N 67 
A1AVX C34 H343 SING N N 68 
A1AVX C35 H351 SING N N 69 
A1AVX C35 H352 SING N N 70 
A1AVX C36 H361 SING N N 71 
A1AVX C36 H362 SING N N 72 
A1AVX C37 H371 SING N N 73 
A1AVX C39 H391 SING N N 74 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1AVX SMILES           ACDLabs              12.01 "O=S(=O)(c1cc2CCN(C(=O)c3ccccc3N(C)S(C)(=O)=O)c2cc1)N1CCN(CC1)c1cc(cc(Cl)n1)C(F)(F)F"                                                                                                        
A1AVX InChI            InChI                1.06  "InChI=1S/C27H27ClF3N5O5S2/c1-33(42(2,38)39)23-6-4-3-5-21(23)26(37)36-10-9-18-15-20(7-8-22(18)36)43(40,41)35-13-11-34(12-14-35)25-17-19(27(29,30)31)16-24(28)32-25/h3-8,15-17H,9-14H2,1-2H3" 
A1AVX InChIKey         InChI                1.06  BHCIQFNNIMCVKI-UHFFFAOYSA-N                                                                                                                                                                  
A1AVX SMILES_CANONICAL CACTVS               3.385 "CN(c1ccccc1C(=O)N2CCc3cc(ccc23)[S](=O)(=O)N4CCN(CC4)c5cc(cc(Cl)n5)C(F)(F)F)[S](C)(=O)=O"                                                                                                    
A1AVX SMILES           CACTVS               3.385 "CN(c1ccccc1C(=O)N2CCc3cc(ccc23)[S](=O)(=O)N4CCN(CC4)c5cc(cc(Cl)n5)C(F)(F)F)[S](C)(=O)=O"                                                                                                    
A1AVX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(c1ccccc1C(=O)N2CCc3c2ccc(c3)S(=O)(=O)N4CCN(CC4)c5cc(cc(n5)Cl)C(F)(F)F)S(=O)(=O)C"                                                                                                        
A1AVX SMILES           "OpenEye OEToolkits" 2.0.7 "CN(c1ccccc1C(=O)N2CCc3c2ccc(c3)S(=O)(=O)N4CCN(CC4)c5cc(cc(n5)Cl)C(F)(F)F)S(=O)(=O)C"                                                                                                        
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AVX "SYSTEMATIC NAME" ACDLabs              12.01 "N-[2-(5-{4-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}-2,3-dihydro-1H-indole-1-carbonyl)phenyl]-N-methylmethanesulfonamide"           
A1AVX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[2-[[5-[4-[6-chloranyl-4-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]carbonyl]phenyl]-~{N}-methyl-methanesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AVX "Create component" 2024-06-24 RCSB 
A1AVX "Initial release"  2025-02-12 RCSB 
# 
