data_21I
# 
_chem_comp.id                                    21I 
_chem_comp.name                                  "~{N}-[(1-cyclobutyl-1,2,3-triazol-4-yl)methyl]-3-(1~{H}-indazol-3-yl)-5-(propanoylamino)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H25 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-06-15 
_chem_comp.pdbx_modified_date                    2022-07-15 
_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                        443.501 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     21I 
_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        7OVM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
21I CAA C1  C 0 1 Y N N -25.454 -6.558  7.073  -6.645 3.324  0.613  CAA 21I 1  
21I CAB C2  C 0 1 Y N N -25.729 -7.904  6.894  -5.349 3.368  1.110  CAB 21I 2  
21I CAC C3  C 0 1 Y N N -25.185 -8.547  5.789  -4.435 2.420  0.751  CAC 21I 3  
21I CAD C4  C 0 1 Y N N -24.409 -7.897  4.916  -4.807 1.396  -0.124 CAD 21I 4  
21I CAE C5  C 0 1 Y N N -24.150 -6.596  5.096  -6.120 1.352  -0.627 CAE 21I 5  
21I CAF C6  C 0 1 Y N N -24.647 -5.927  6.137  -7.034 2.330  -0.240 CAF 21I 6  
21I CAG C7  C 0 1 Y N N -23.770 -8.264  3.794  -4.103 0.251  -0.710 CAG 21I 7  
21I CAH C8  C 0 1 N N N -22.183 -6.781  -6.455 7.419  -1.073 -0.773 CAH 21I 8  
21I CAI C9  C 0 1 N N N -21.452 -5.471  -6.727 8.267  -0.533 -1.936 CAI 21I 9  
21I CAJ C10 C 0 1 N N N -21.120 -5.541  -5.240 7.708  0.859  -1.594 CAJ 21I 10 
21I CAK C11 C 0 1 N N N -21.017 -7.030  -5.514 7.500  0.336  -0.162 CAK 21I 11 
21I CAO C12 C 0 1 Y N N -22.594 -8.411  -4.147 5.215  1.375  -0.199 CAO 21I 12 
21I CAP C13 C 0 1 Y N N -22.534 -9.059  -2.989 4.271  1.619  0.740  CAP 21I 13 
21I CAQ C14 C 0 1 N N N -23.700 -9.846  -2.386 2.926  2.263  0.520  CAQ 21I 14 
21I CAT C15 C 0 1 N N N -23.556 -10.924 -0.197 0.626  1.566  0.116  CAT 21I 15 
21I CAU C16 C 0 1 N N N -22.338 -14.861 7.016  -2.160 -6.337 1.097  CAU 21I 16 
21I CAV C17 C 0 1 Y N N -23.616 -10.794 1.188  -0.398 0.516  -0.074 CAV 21I 17 
21I CAW C18 C 0 1 Y N N -23.661 -9.552  1.818  -1.727 0.870  -0.296 CAW 21I 18 
21I CAX C19 C 0 1 Y N N -23.738 -9.472  3.210  -2.688 -0.122 -0.475 CAX 21I 19 
21I CBA C20 C 0 1 Y N N -23.650 -11.956 1.948  -0.033 -0.831 -0.038 CBA 21I 20 
21I CBB C21 C 0 1 Y N N -23.710 -11.895 3.332  -0.993 -1.815 -0.216 CBB 21I 21 
21I CBC C22 C 0 1 Y N N -23.761 -10.651 3.953  -2.318 -1.465 -0.431 CBC 21I 22 
21I CBE C23 C 0 1 N N N -22.998 -13.231 5.117  -1.465 -4.079 0.344  CBE 21I 23 
21I CBF C24 C 0 1 N N N -23.179 -14.607 5.764  -1.028 -5.515 0.478  CBF 21I 24 
21I NAL N1  N 0 1 Y N N -21.329 -8.928  -2.448 4.766  1.177  1.901  NAL 21I 25 
21I NAM N2  N 0 1 Y N N -20.615 -8.170  -3.296 5.939  0.690  1.695  NAM 21I 26 
21I NAN N3  N 0 1 Y N N -21.401 -7.856  -4.341 6.246  0.784  0.449  NAN 21I 27 
21I NAR N4  N 0 1 N N N -23.701 -9.800  -0.914 1.912  1.223  0.331  NAR 21I 28 
21I NAY N5  N 0 1 Y N N -23.367 -6.182  4.101  -6.196 0.257  -1.449 NAY 21I 29 
21I NAZ N6  N 0 1 Y N N -23.131 -7.217  3.288  -4.954 -0.384 -1.480 NAZ 21I 30 
21I NBD N7  N 0 1 N N N -23.750 -13.044 4.016  -0.624 -3.165 -0.180 NBD 21I 31 
21I OAS O1  O 0 1 N N N -23.410 -12.033 -0.709 0.308  2.739  0.080  OAS 21I 32 
21I OBG O2  O 0 1 N N N -22.213 -12.413 5.596  -2.573 -3.746 0.707  OBG 21I 33 
21I H1  H1  H 0 1 N N N -25.856 -6.016  7.916  -7.356 4.082  0.907  H1  21I 34 
21I H2  H2  H 0 1 N N N -26.351 -8.440  7.596  -5.062 4.159  1.787  H2  21I 35 
21I H3  H3  H 0 1 N N N -25.394 -9.595  5.632  -3.428 2.461  1.141  H3  21I 36 
21I H4  H4  H 0 1 N N N -24.418 -4.878  6.253  -8.045 2.307  -0.619 H4  21I 37 
21I H5  H5  H 0 1 N N N -23.168 -6.684  -5.975 6.411  -1.365 -1.066 H5  21I 38 
21I H6  H6  H 0 1 N N N -22.258 -7.469  -7.310 7.924  -1.835 -0.179 H6  21I 39 
21I H7  H7  H 0 1 N N N -20.591 -5.542  -7.408 9.341  -0.624 -1.772 H7  21I 40 
21I H8  H8  H 0 1 N N N -22.090 -4.628  -7.030 7.954  -0.901 -2.913 H8  21I 41 
21I H9  H9  H 0 1 N N N -20.184 -5.048  -4.939 8.448  1.656  -1.664 H9  21I 42 
21I H10 H10 H 0 1 N N N -21.929 -5.239  -4.559 6.780  1.096  -2.113 H10 21I 43 
21I H11 H11 H 0 1 N N N -20.087 -7.337  -6.014 8.364  0.482  0.486  H11 21I 44 
21I H12 H12 H 0 1 N N N -23.448 -8.347  -4.805 5.155  1.601  -1.253 H12 21I 45 
21I H13 H13 H 0 1 N N N -24.644 -9.418  -2.754 2.667  2.869  1.387  H13 21I 46 
21I H14 H14 H 0 1 N N N -23.623 -10.895 -2.707 2.967  2.895  -0.367 H14 21I 47 
21I H15 H15 H 0 1 N N N -22.544 -15.872 7.397  -1.844 -7.376 1.194  H15 21I 48 
21I H16 H16 H 0 1 N N N -21.271 -14.774 6.764  -2.404 -5.938 2.081  H16 21I 49 
21I H17 H17 H 0 1 N N N -22.595 -14.119 7.787  -3.040 -6.284 0.455  H17 21I 50 
21I H18 H18 H 0 1 N N N -23.636 -8.648  1.228  -2.012 1.911  -0.329 H18 21I 51 
21I H19 H19 H 0 1 N N N -23.629 -12.917 1.456  0.998  -1.106 0.129  H19 21I 52 
21I H20 H20 H 0 1 N N N -23.819 -10.598 5.030  -3.064 -2.234 -0.570 H20 21I 53 
21I H21 H21 H 0 1 N N N -24.238 -14.715 6.040  -0.148 -5.569 1.120  H21 21I 54 
21I H22 H22 H 0 1 N N N -22.914 -15.370 5.017  -0.785 -5.915 -0.506 H22 21I 55 
21I H23 H23 H 0 1 N N N -23.811 -8.923  -0.445 2.165  0.287  0.360  H23 21I 56 
21I H24 H24 H 0 1 N N N -23.015 -5.254  3.982  -6.986 -0.026 -1.936 H24 21I 57 
21I H25 H25 H 0 1 N N N -24.351 -13.779 3.703  0.236  -3.443 -0.531 H25 21I 58 
# 
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 
21I CAI CAH SING N N 1  
21I CAI CAJ SING N N 2  
21I CAH CAK SING N N 3  
21I CAK CAJ SING N N 4  
21I CAK NAN SING N N 5  
21I NAN CAO SING Y N 6  
21I NAN NAM SING Y N 7  
21I CAO CAP DOUB Y N 8  
21I NAM NAL DOUB Y N 9  
21I CAP NAL SING Y N 10 
21I CAP CAQ SING N N 11 
21I CAQ NAR SING N N 12 
21I NAR CAT SING N N 13 
21I OAS CAT DOUB N N 14 
21I CAT CAV SING N N 15 
21I CAV CAW DOUB Y N 16 
21I CAV CBA SING Y N 17 
21I CAW CAX SING Y N 18 
21I CBA CBB DOUB Y N 19 
21I CAX CAG SING N N 20 
21I CAX CBC DOUB Y N 21 
21I NAZ CAG DOUB Y N 22 
21I NAZ NAY SING Y N 23 
21I CBB CBC SING Y N 24 
21I CBB NBD SING N N 25 
21I CAG CAD SING Y N 26 
21I NBD CBE SING N N 27 
21I NAY CAE SING Y N 28 
21I CAD CAE DOUB Y N 29 
21I CAD CAC SING Y N 30 
21I CAE CAF SING Y N 31 
21I CBE OBG DOUB N N 32 
21I CBE CBF SING N N 33 
21I CBF CAU SING N N 34 
21I CAC CAB DOUB Y N 35 
21I CAF CAA DOUB Y N 36 
21I CAB CAA SING Y N 37 
21I CAA H1  SING N N 38 
21I CAB H2  SING N N 39 
21I CAC H3  SING N N 40 
21I CAF H4  SING N N 41 
21I CAH H5  SING N N 42 
21I CAH H6  SING N N 43 
21I CAI H7  SING N N 44 
21I CAI H8  SING N N 45 
21I CAJ H9  SING N N 46 
21I CAJ H10 SING N N 47 
21I CAK H11 SING N N 48 
21I CAO H12 SING N N 49 
21I CAQ H13 SING N N 50 
21I CAQ H14 SING N N 51 
21I CAU H15 SING N N 52 
21I CAU H16 SING N N 53 
21I CAU H17 SING N N 54 
21I CAW H18 SING N N 55 
21I CBA H19 SING N N 56 
21I CBC H20 SING N N 57 
21I CBF H21 SING N N 58 
21I CBF H22 SING N N 59 
21I NAR H23 SING N N 60 
21I NAY H24 SING N N 61 
21I NBD H25 SING N N 62 
# 
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 
21I InChI            InChI                1.03  "InChI=1S/C24H25N7O2/c1-2-22(32)26-17-11-15(23-20-8-3-4-9-21(20)28-29-23)10-16(12-17)24(33)25-13-18-14-31(30-27-18)19-6-5-7-19/h3-4,8-12,14,19H,2,5-7,13H2,1H3,(H,25,33)(H,26,32)(H,28,29)" 
21I InChIKey         InChI                1.03  BPAOQMOHTMHCAO-UHFFFAOYSA-N                                                                                                                                                                 
21I SMILES_CANONICAL CACTVS               3.385 "CCC(=O)Nc1cc(cc(c1)c2n[nH]c3ccccc23)C(=O)NCc4cn(nn4)C5CCC5"                                                                                                                                
21I SMILES           CACTVS               3.385 "CCC(=O)Nc1cc(cc(c1)c2n[nH]c3ccccc23)C(=O)NCc4cn(nn4)C5CCC5"                                                                                                                                
21I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1cc(cc(c1)C(=O)NCc2cn(nn2)C3CCC3)c4c5ccccc5[nH]n4"                                                                                                                                
21I SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1cc(cc(c1)C(=O)NCc2cn(nn2)C3CCC3)c4c5ccccc5[nH]n4"                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           21I 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[(1-cyclobutyl-1,2,3-triazol-4-yl)methyl]-3-(1~{H}-indazol-3-yl)-5-(propanoylamino)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
21I "Create component" 2021-06-15 PDBE 
21I "Initial release"  2022-07-20 RCSB 
# 
