data_3TQ
# 
_chem_comp.id                                    3TQ 
_chem_comp.name                                  "N-(4-{(S)-[1-(2-methylpropyl)piperidin-4-yl]sulfinyl}benzyl)furo[2,3-c]pyridine-2-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H29 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-10-27 
_chem_comp.pdbx_modified_date                    2015-02-06 
_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                        439.570 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_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        4WQ6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
3TQ C4  C1  C 0 1 N N N 9.257  -1.998  51.298 5.185  -3.223 -0.468 C4  3TQ 1  
3TQ C6  C2  C 0 1 N N N 8.228  -1.761  49.185 5.522  -0.998 -1.360 C6  3TQ 2  
3TQ C7  C3  C 0 1 N N N 7.450  -2.416  48.040 5.370  0.493  -1.049 C7  3TQ 3  
3TQ C8  C4  C 0 1 N N N 8.301  -3.538  47.445 3.884  0.828  -0.893 C8  3TQ 4  
3TQ C10 C5  C 0 1 N N N 9.365  -3.844  49.677 3.498  -1.519 -0.133 C10 3TQ 5  
3TQ C13 C6  C 0 1 Y N N 8.584  -5.487  45.460 1.968  2.737  -0.174 C13 3TQ 6  
3TQ C15 C7  C 0 1 Y N N 9.416  -7.713  45.039 0.090  2.651  1.309  C15 3TQ 7  
3TQ C17 C8  C 0 1 Y N N 10.655 -5.813  44.288 -0.230 3.208  -0.997 C17 3TQ 8  
3TQ C21 C9  C 0 1 N N N 10.561 -9.175  41.868 -4.223 1.727  0.430  C21 3TQ 9  
3TQ C24 C10 C 0 1 Y N N 11.344 -8.811  39.512 -6.216 0.201  0.325  C24 3TQ 10 
3TQ C26 C11 C 0 1 Y N N 11.235 -9.026  36.877 -7.512 -2.072 -0.055 C26 3TQ 11 
3TQ C1  C12 C 0 1 N N N 8.852  -3.594  53.213 4.926  -5.492 0.547  C1  3TQ 12 
3TQ C2  C13 C 0 1 N N N 9.909  -2.852  52.394 4.784  -3.989 0.795  C2  3TQ 13 
3TQ C3  C14 C 0 1 N N N 10.678 -1.919  53.335 5.695  -3.575 1.953  C3  3TQ 14 
3TQ N5  N1  N 0 1 N N N 8.559  -2.743  50.234 4.935  -1.789 -0.271 N5  3TQ 15 
3TQ C9  C15 C 0 1 N N N 8.587  -4.548  48.555 3.286  -0.044 0.215  C9  3TQ 16 
3TQ S11 S1  S 0 1 N N S 7.383  -4.370  46.124 3.701  2.578  -0.453 S11 3TQ 17 
3TQ O12 O1  O 0 1 N N N 6.394  -5.203  46.716 4.254  2.803  0.837  O12 3TQ 18 
3TQ C14 C16 C 0 1 Y N N 8.450  -6.861  45.573 1.450  2.526  1.090  C14 3TQ 19 
3TQ C16 C17 C 0 1 Y N N 10.527 -7.190  44.391 -0.750 2.986  0.264  C16 3TQ 20 
3TQ C18 C18 C 0 1 Y N N 9.692  -4.972  44.820 1.128  3.078  -1.217 C18 3TQ 21 
3TQ C19 C19 C 0 1 N N N 11.604 -8.090  43.821 -2.231 3.128  0.505  C19 3TQ 22 
3TQ N20 N2  N 0 1 N N N 11.478 -8.326  42.383 -2.889 1.840  0.274  N20 3TQ 23 
3TQ O22 O2  O 0 1 N N N 9.777  -9.780  42.582 -4.880 2.694  0.763  O22 3TQ 24 
3TQ C23 C20 C 0 1 Y N N 10.489 -9.347  40.417 -4.884 0.432  0.199  C23 3TQ 25 
3TQ C25 C21 C 0 1 Y N N 10.851 -9.232  38.205 -6.414 -1.209 0.006  C25 3TQ 26 
3TQ C27 C22 C 0 1 Y N N 10.486 -9.591  35.879 -7.302 -3.378 -0.405 C27 3TQ 27 
3TQ N28 N3  N 0 1 Y N N 9.420  -10.327 36.154 -6.090 -3.826 -0.682 N28 3TQ 28 
3TQ C29 C23 C 0 1 Y N N 9.014  -10.552 37.391 -5.021 -3.059 -0.639 C29 3TQ 29 
3TQ C30 C24 C 0 1 Y N N 9.704  -10.011 38.463 -5.133 -1.717 -0.294 C30 3TQ 30 
3TQ O31 O3  O 0 1 Y N N 9.539  -10.059 39.795 -4.257 -0.704 -0.171 O31 3TQ 31 
3TQ H1  H1  H 0 1 N N N 10.046 -1.395  50.826 6.244  -3.383 -0.669 H1  3TQ 32 
3TQ H2  H2  H 0 1 N N N 8.526  -1.332  51.779 4.596  -3.582 -1.312 H2  3TQ 33 
3TQ H3  H3  H 0 1 N N N 9.160  -1.333  48.787 5.008  -1.229 -2.293 H3  3TQ 34 
3TQ H4  H4  H 0 1 N N N 7.615  -0.960  49.624 6.580  -1.243 -1.457 H4  3TQ 35 
3TQ H5  H5  H 0 1 N N N 7.232  -1.667  47.265 5.895  0.726  -0.123 H5  3TQ 36 
3TQ H6  H6  H 0 1 N N N 6.507  -2.831  48.424 5.793  1.079  -1.865 H6  3TQ 37 
3TQ H7  H7  H 0 1 N N N 9.233  -3.146  47.012 3.366  0.631  -1.831 H7  3TQ 38 
3TQ H8  H8  H 0 1 N N N 9.592  -4.568  50.473 2.994  -1.747 -1.072 H8  3TQ 39 
3TQ H9  H9  H 0 1 N N N 10.304 -3.439  49.271 3.086  -2.142 0.661  H9  3TQ 40 
3TQ H10 H10 H 0 1 N N N 9.300  -8.783  45.130 -0.315 2.485  2.297  H10 3TQ 41 
3TQ H11 H11 H 0 1 N N N 11.515 -5.392  43.788 -0.887 3.471  -1.813 H11 3TQ 42 
3TQ H12 H12 H 0 1 N N N 12.210 -8.199  39.716 -6.975 0.915  0.609  H12 3TQ 43 
3TQ H13 H13 H 0 1 N N N 12.106 -8.432  36.642 -8.506 -1.715 0.170  H13 3TQ 44 
3TQ H14 H14 H 0 1 N N N 9.346  -4.197  53.989 5.961  -5.722 0.295  H14 3TQ 45 
3TQ H15 H15 H 0 1 N N N 8.178  -2.866  53.688 4.641  -6.037 1.446  H15 3TQ 46 
3TQ H16 H16 H 0 1 N N N 8.271  -4.253  52.551 4.277  -5.787 -0.278 H16 3TQ 47 
3TQ H17 H17 H 0 1 N N N 10.602 -3.574  51.938 3.749  -3.758 1.047  H17 3TQ 48 
3TQ H18 H18 H 0 1 N N N 11.155 -2.511  54.130 5.594  -2.504 2.129  H18 3TQ 49 
3TQ H19 H19 H 0 1 N N N 11.450 -1.380  52.766 5.410  -4.120 2.852  H19 3TQ 50 
3TQ H20 H20 H 0 1 N N N 9.981  -1.196  53.784 6.730  -3.805 1.701  H20 3TQ 51 
3TQ H22 H22 H 0 1 N N N 7.639  -4.939  48.952 3.778  0.181  1.161  H22 3TQ 52 
3TQ H23 H23 H 0 1 N N N 9.187  -5.378  48.154 2.219  0.160  0.302  H23 3TQ 53 
3TQ H25 H25 H 0 1 N N N 7.591  -7.276  46.079 2.106  2.263  1.907  H25 3TQ 54 
3TQ H26 H26 H 0 1 N N N 9.810  -3.902  44.733 1.534  3.243  -2.204 H26 3TQ 55 
3TQ H27 H27 H 0 1 N N N 11.554 -9.060  44.337 -2.404 3.445  1.533  H27 3TQ 56 
3TQ H28 H28 H 0 1 N N N 12.582 -7.624  44.011 -2.640 3.872  -0.178 H28 3TQ 57 
3TQ H29 H29 H 0 1 N N N 12.092 -7.842  41.759 -2.364 1.068  0.009  H29 3TQ 58 
3TQ H30 H30 H 0 1 N N N 10.770 -9.433  34.849 -8.142 -4.054 -0.456 H30 3TQ 59 
3TQ H31 H31 H 0 1 N N N 8.140  -11.161 37.567 -4.052 -3.474 -0.874 H31 3TQ 60 
# 
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 
3TQ C27 N28 DOUB Y N 1  
3TQ C27 C26 SING Y N 2  
3TQ N28 C29 SING Y N 3  
3TQ C26 C25 DOUB Y N 4  
3TQ C29 C30 DOUB Y N 5  
3TQ C25 C30 SING Y N 6  
3TQ C25 C24 SING Y N 7  
3TQ C30 O31 SING Y N 8  
3TQ C24 C23 DOUB Y N 9  
3TQ O31 C23 SING Y N 10 
3TQ C23 C21 SING N N 11 
3TQ C21 N20 SING N N 12 
3TQ C21 O22 DOUB N N 13 
3TQ N20 C19 SING N N 14 
3TQ C19 C16 SING N N 15 
3TQ C17 C16 DOUB Y N 16 
3TQ C17 C18 SING Y N 17 
3TQ C16 C15 SING Y N 18 
3TQ C18 C13 DOUB Y N 19 
3TQ C15 C14 DOUB Y N 20 
3TQ C13 C14 SING Y N 21 
3TQ C13 S11 SING N N 22 
3TQ S11 O12 DOUB N N 23 
3TQ S11 C8  SING N N 24 
3TQ C8  C7  SING N N 25 
3TQ C8  C9  SING N N 26 
3TQ C7  C6  SING N N 27 
3TQ C9  C10 SING N N 28 
3TQ C6  N5  SING N N 29 
3TQ C10 N5  SING N N 30 
3TQ N5  C4  SING N N 31 
3TQ C4  C2  SING N N 32 
3TQ C2  C1  SING N N 33 
3TQ C2  C3  SING N N 34 
3TQ C4  H1  SING N N 35 
3TQ C4  H2  SING N N 36 
3TQ C6  H3  SING N N 37 
3TQ C6  H4  SING N N 38 
3TQ C7  H5  SING N N 39 
3TQ C7  H6  SING N N 40 
3TQ C8  H7  SING N N 41 
3TQ C10 H8  SING N N 42 
3TQ C10 H9  SING N N 43 
3TQ C15 H10 SING N N 44 
3TQ C17 H11 SING N N 45 
3TQ C24 H12 SING N N 46 
3TQ C26 H13 SING N N 47 
3TQ C1  H14 SING N N 48 
3TQ C1  H15 SING N N 49 
3TQ C1  H16 SING N N 50 
3TQ C2  H17 SING N N 51 
3TQ C3  H18 SING N N 52 
3TQ C3  H19 SING N N 53 
3TQ C3  H20 SING N N 54 
3TQ C9  H22 SING N N 55 
3TQ C9  H23 SING N N 56 
3TQ C14 H25 SING N N 57 
3TQ C18 H26 SING N N 58 
3TQ C19 H27 SING N N 59 
3TQ C19 H28 SING N N 60 
3TQ N20 H29 SING N N 61 
3TQ C27 H30 SING N N 62 
3TQ C29 H31 SING N N 63 
# 
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 
3TQ SMILES           ACDLabs              12.01 "O=S(c1ccc(cc1)CNC(=O)c3oc2cnccc2c3)C4CCN(CC(C)C)CC4"                                                                                                                                     
3TQ InChI            InChI                1.03  "InChI=1S/C24H29N3O3S/c1-17(2)16-27-11-8-21(9-12-27)31(29)20-5-3-18(4-6-20)14-26-24(28)22-13-19-7-10-25-15-23(19)30-22/h3-7,10,13,15,17,21H,8-9,11-12,14,16H2,1-2H3,(H,26,28)/t31-/m1/s1" 
3TQ InChIKey         InChI                1.03  CIUHVWRNTOWXDH-WJOKGBTCSA-N                                                                                                                                                               
3TQ SMILES_CANONICAL CACTVS               3.385 "CC(C)CN1CCC(CC1)[S@](=O)c2ccc(CNC(=O)c3oc4cnccc4c3)cc2"                                                                                                                                  
3TQ SMILES           CACTVS               3.385 "CC(C)CN1CCC(CC1)[S](=O)c2ccc(CNC(=O)c3oc4cnccc4c3)cc2"                                                                                                                                   
3TQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)CN1CCC(CC1)S(=O)c2ccc(cc2)CNC(=O)c3cc4ccncc4o3"                                                                                                                                     
3TQ SMILES           "OpenEye OEToolkits" 1.9.2 "CC(C)CN1CCC(CC1)S(=O)c2ccc(cc2)CNC(=O)c3cc4ccncc4o3"                                                                                                                                     
# 
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 
3TQ "SYSTEMATIC NAME" ACDLabs              12.01 "N-(4-{(S)-[1-(2-methylpropyl)piperidin-4-yl]sulfinyl}benzyl)furo[2,3-c]pyridine-2-carboxamide"   
3TQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[[4-[1-(2-methylpropyl)piperidin-4-yl]sulfinylphenyl]methyl]furo[2,3-c]pyridine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3TQ "Create component" 2014-10-27 RCSB 
3TQ "Initial release"  2015-02-11 RCSB 
# 
