data_7TQ # _chem_comp.id 7TQ _chem_comp.name "4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzylcarbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H36 N6 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-06 _chem_comp.pdbx_modified_date 2012-10-19 _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 676.784 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7TQ _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 4GTQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 7TQ CAA CAA C 0 1 N N N -21.198 64.594 3.646 5.049 4.457 -3.396 CAA 7TQ 1 7TQ OBG OBG O 0 1 N N N -21.918 65.814 3.295 4.118 3.437 -3.765 OBG 7TQ 2 7TQ CBM CBM C 0 1 Y N N -21.355 66.958 3.806 3.335 2.930 -2.777 CBM 7TQ 3 7TQ CAS CAS C 0 1 Y N N -22.072 68.155 3.843 2.409 1.937 -3.064 CAS 7TQ 4 7TQ CAU CAU C 0 1 Y N N -21.473 69.306 4.389 1.615 1.423 -2.058 CAU 7TQ 5 7TQ CAR CAR C 0 1 Y N N -20.059 66.936 4.320 3.465 3.399 -1.478 CAR 7TQ 6 7TQ CAT CAT C 0 1 Y N N -19.471 68.078 4.848 2.668 2.881 -0.475 CAT 7TQ 7 7TQ CBP CBP C 0 1 Y N N -20.157 69.280 4.887 1.742 1.896 -0.765 CBP 7TQ 8 7TQ SBW SBW S 0 1 N N N -19.226 70.811 5.603 0.727 1.238 0.516 SBW 7TQ 9 7TQ OAE OAE O 0 1 N N N -18.230 70.355 6.672 0.667 2.232 1.531 OAE 7TQ 10 7TQ OAF OAF O 0 1 N N N -20.208 71.827 6.226 -0.427 0.706 -0.120 OAF 7TQ 11 7TQ NBU NBU N 0 1 N N N -18.261 71.696 4.388 1.536 -0.050 1.170 NBU 7TQ 12 7TQ CBB CBB C 0 1 N N N -19.136 72.185 3.307 2.457 0.119 2.297 CBB 7TQ 13 7TQ CBO CBO C 0 1 Y N N -19.615 71.281 2.364 3.850 0.365 1.789 CBO 7TQ 14 7TQ CAY CAY C 0 1 Y N N -20.784 71.771 1.768 4.569 1.412 2.328 CAY 7TQ 15 7TQ CBJ CBJ C 0 1 Y N N -21.436 71.049 0.769 5.881 1.655 1.917 CBJ 7TQ 16 7TQ CAG CAG C 0 1 N N N -22.632 71.622 0.193 6.625 2.744 2.474 CAG 7TQ 17 7TQ NAC NAC N 0 1 N N N -23.449 72.067 -0.169 7.215 3.609 2.916 NAC 7TQ 18 7TQ CAM CAM C 0 1 Y N N -20.900 69.842 0.319 6.460 0.821 0.956 CAM 7TQ 19 7TQ CAV CAV C 0 1 Y N N -19.751 69.348 0.918 5.733 -0.207 0.414 CAV 7TQ 20 7TQ CBR CBR C 0 1 Y N N -19.090 70.049 1.965 4.405 -0.442 0.806 CBR 7TQ 21 7TQ NBT NBT N 0 1 N N N -17.911 69.511 2.405 3.747 -1.450 0.098 NBT 7TQ 22 7TQ CBC CBC C 0 1 N N N -17.590 68.086 2.267 4.707 -2.403 -0.475 CBC 7TQ 23 7TQ CBQ CBQ C 0 1 Y N N -16.789 67.965 0.926 3.965 -3.450 -1.265 CBQ 7TQ 24 7TQ CAW CAW C 0 1 Y N N -16.421 68.971 0.106 3.677 -3.408 -2.580 CAW 7TQ 25 7TQ NBE NBE N 0 1 Y N N -15.735 68.446 -0.914 3.009 -4.528 -2.895 NBE 7TQ 26 7TQ CAX CAX C 0 1 Y N N -15.682 67.139 -0.734 2.873 -5.262 -1.825 CAX 7TQ 27 7TQ NBV NBV N 0 1 Y N N -16.334 66.827 0.412 3.460 -4.628 -0.787 NBV 7TQ 28 7TQ CAB CAB C 0 1 N N N -16.464 65.429 0.925 3.534 -5.109 0.595 CAB 7TQ 29 7TQ CBD CBD C 0 1 N N N -16.769 70.347 2.772 2.696 -2.147 0.842 CBD 7TQ 30 7TQ CBS CBS C 0 1 N N R -16.902 71.162 4.069 1.359 -1.395 0.655 CBS 7TQ 31 7TQ CBA CBA C 0 1 N N N -15.792 72.237 3.954 0.249 -2.112 1.426 CBA 7TQ 32 7TQ CBL CBL C 0 1 Y N N -15.953 73.234 4.906 -1.072 -1.446 1.140 CBL 7TQ 33 7TQ CAO CAO C 0 1 Y N N -16.718 74.364 4.595 -1.505 -0.401 1.936 CAO 7TQ 34 7TQ CAQ CAQ C 0 1 Y N N -16.886 75.375 5.535 -2.716 0.211 1.676 CAQ 7TQ 35 7TQ CAN CAN C 0 1 Y N N -15.335 73.125 6.160 -1.848 -1.878 0.080 CAN 7TQ 36 7TQ CAP CAP C 0 1 Y N N -15.500 74.130 7.117 -3.059 -1.269 -0.184 CAP 7TQ 37 7TQ CBN CBN C 0 1 Y N N -16.269 75.261 6.795 -3.498 -0.224 0.616 CBN 7TQ 38 7TQ OBH OBH O 0 1 N N N -16.471 76.256 7.719 -4.690 0.376 0.359 OBH 7TQ 39 7TQ CBI CBI C 0 1 N N N -17.426 75.762 8.604 -5.799 -0.371 0.522 CBI 7TQ 40 7TQ OAD OAD O 0 1 N N N -17.277 75.940 9.820 -5.713 -1.496 0.973 OAD 7TQ 41 7TQ NBF NBF N 0 1 N N N -18.511 75.075 8.140 -7.004 0.130 0.186 NBF 7TQ 42 7TQ CAZ CAZ C 0 1 N N N -19.516 74.467 8.976 -8.210 -0.683 0.363 CAZ 7TQ 43 7TQ CBK CBK C 0 1 Y N N -20.279 75.417 9.628 -9.416 0.103 -0.085 CBK 7TQ 44 7TQ CAK CAK C 0 1 Y N N -20.370 75.418 11.012 -9.839 0.029 -1.399 CAK 7TQ 45 7TQ CAI CAI C 0 1 Y N N -21.175 76.352 11.647 -10.945 0.749 -1.810 CAI 7TQ 46 7TQ CAH CAH C 0 1 Y N N -21.894 77.285 10.909 -11.627 1.544 -0.908 CAH 7TQ 47 7TQ CAJ CAJ C 0 1 Y N N -21.808 77.285 9.528 -11.203 1.618 0.406 CAJ 7TQ 48 7TQ CAL CAL C 0 1 Y N N -20.999 76.341 8.899 -10.101 0.893 0.819 CAL 7TQ 49 7TQ H1 H1 H 0 1 N N N -21.708 63.726 3.202 4.510 5.309 -2.983 H1 7TQ 50 7TQ H2 H2 H 0 1 N N N -20.169 64.652 3.260 5.739 4.066 -2.648 H2 7TQ 51 7TQ H3 H3 H 0 1 N N N -21.174 64.485 4.740 5.609 4.773 -4.277 H3 7TQ 52 7TQ H4 H4 H 0 1 N N N -23.079 68.198 3.455 2.309 1.567 -4.074 H4 7TQ 53 7TQ H5 H5 H 0 1 N N N -22.035 70.228 4.426 0.894 0.650 -2.281 H5 7TQ 54 7TQ H6 H6 H 0 1 N N N -19.501 66.012 4.307 4.188 4.168 -1.251 H6 7TQ 55 7TQ H7 H7 H 0 1 N N N -18.464 68.028 5.234 2.769 3.246 0.536 H7 7TQ 56 7TQ H8 H8 H 0 1 N N N -18.572 72.954 2.759 2.137 0.968 2.901 H8 7TQ 57 7TQ H9 H9 H 0 1 N N N -20.013 72.646 3.786 2.450 -0.783 2.908 H9 7TQ 58 7TQ H10 H10 H 0 1 N N N -21.186 72.721 2.087 4.114 2.047 3.073 H10 7TQ 59 7TQ H11 H11 H 0 1 N N N -21.374 69.299 -0.486 7.479 0.988 0.640 H11 7TQ 60 7TQ H12 H12 H 0 1 N N N -19.347 68.405 0.580 6.189 -0.848 -0.326 H12 7TQ 61 7TQ H13 H13 H 0 1 N N N -18.512 67.487 2.220 5.398 -1.874 -1.131 H13 7TQ 62 7TQ H14 H14 H 0 1 N N N -16.975 67.747 3.114 5.265 -2.883 0.329 H14 7TQ 63 7TQ H15 H15 H 0 1 N N N -16.642 70.018 0.249 3.937 -2.612 -3.262 H15 7TQ 64 7TQ H16 H16 H 0 1 N N N -15.198 66.434 -1.393 2.376 -6.220 -1.778 H16 7TQ 65 7TQ H17 H17 H 0 1 N N N -17.033 65.435 1.866 4.468 -5.653 0.741 H17 7TQ 66 7TQ H18 H18 H 0 1 N N N -16.991 64.813 0.181 3.499 -4.259 1.278 H18 7TQ 67 7TQ H19 H19 H 0 1 N N N -15.463 65.010 1.105 2.693 -5.771 0.796 H19 7TQ 68 7TQ H20 H20 H 0 1 N N N -15.894 69.689 2.880 2.597 -3.165 0.466 H20 7TQ 69 7TQ H21 H21 H 0 1 N N N -16.596 71.056 1.949 2.953 -2.170 1.901 H21 7TQ 70 7TQ H22 H22 H 0 1 N N N -16.611 70.495 4.894 1.105 -1.352 -0.405 H22 7TQ 71 7TQ H23 H23 H 0 1 N N N -14.813 71.758 4.100 0.205 -3.156 1.114 H23 7TQ 72 7TQ H24 H24 H 0 1 N N N -15.834 72.689 2.952 0.458 -2.061 2.495 H24 7TQ 73 7TQ H25 H25 H 0 1 N N N -17.179 74.451 3.622 -0.895 -0.063 2.760 H25 7TQ 74 7TQ H26 H26 H 0 1 N N N -17.486 76.242 5.300 -3.053 1.027 2.298 H26 7TQ 75 7TQ H27 H27 H 0 1 N N N -14.729 72.261 6.387 -1.506 -2.692 -0.542 H27 7TQ 76 7TQ H28 H28 H 0 1 N N N -15.043 74.039 8.091 -3.665 -1.607 -1.012 H28 7TQ 77 7TQ H29 H29 H 0 1 N N N -18.616 74.987 7.149 -7.073 1.028 -0.174 H29 7TQ 78 7TQ H30 H30 H 0 1 N N N -20.175 73.849 8.349 -8.127 -1.592 -0.232 H30 7TQ 79 7TQ H31 H31 H 0 1 N N N -19.021 73.832 9.725 -8.319 -0.946 1.415 H31 7TQ 80 7TQ H32 H32 H 0 1 N N N -19.817 74.695 11.593 -9.306 -0.592 -2.104 H32 7TQ 81 7TQ H33 H33 H 0 1 N N N -21.244 76.354 12.725 -11.276 0.692 -2.836 H33 7TQ 82 7TQ H34 H34 H 0 1 N N N -22.518 78.008 11.412 -12.491 2.107 -1.229 H34 7TQ 83 7TQ H35 H35 H 0 1 N N N -22.361 78.007 8.945 -11.736 2.239 1.111 H35 7TQ 84 7TQ H36 H36 H 0 1 N N N -20.934 76.332 7.821 -9.770 0.951 1.845 H36 7TQ 85 # 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 7TQ NBE CAX DOUB Y N 1 7TQ NBE CAW SING Y N 2 7TQ CAX NBV SING Y N 3 7TQ NAC CAG TRIP N N 4 7TQ CAW CBQ DOUB Y N 5 7TQ CAG CBJ SING N N 6 7TQ CAM CBJ DOUB Y N 7 7TQ CAM CAV SING Y N 8 7TQ NBV CAB SING N N 9 7TQ NBV CBQ SING Y N 10 7TQ CBJ CAY SING Y N 11 7TQ CAV CBR DOUB Y N 12 7TQ CBQ CBC SING N N 13 7TQ CAY CBO DOUB Y N 14 7TQ CBR CBO SING Y N 15 7TQ CBR NBT SING N N 16 7TQ CBC NBT SING N N 17 7TQ CBO CBB SING N N 18 7TQ NBT CBD SING N N 19 7TQ CBD CBS SING N N 20 7TQ OBG CAA SING N N 21 7TQ OBG CBM SING N N 22 7TQ CBB NBU SING N N 23 7TQ CBM CAS DOUB Y N 24 7TQ CBM CAR SING Y N 25 7TQ CAS CAU SING Y N 26 7TQ CBA CBS SING N N 27 7TQ CBA CBL SING N N 28 7TQ CBS NBU SING N N 29 7TQ CAR CAT DOUB Y N 30 7TQ NBU SBW SING N N 31 7TQ CAU CBP DOUB Y N 32 7TQ CAO CBL DOUB Y N 33 7TQ CAO CAQ SING Y N 34 7TQ CAT CBP SING Y N 35 7TQ CBP SBW SING N N 36 7TQ CBL CAN SING Y N 37 7TQ CAQ CBN DOUB Y N 38 7TQ SBW OAF DOUB N N 39 7TQ SBW OAE DOUB N N 40 7TQ CAN CAP DOUB Y N 41 7TQ CBN CAP SING Y N 42 7TQ CBN OBH SING N N 43 7TQ OBH CBI SING N N 44 7TQ NBF CBI SING N N 45 7TQ NBF CAZ SING N N 46 7TQ CBI OAD DOUB N N 47 7TQ CAL CAJ DOUB Y N 48 7TQ CAL CBK SING Y N 49 7TQ CAZ CBK SING N N 50 7TQ CAJ CAH SING Y N 51 7TQ CBK CAK DOUB Y N 52 7TQ CAH CAI DOUB Y N 53 7TQ CAK CAI SING Y N 54 7TQ CAA H1 SING N N 55 7TQ CAA H2 SING N N 56 7TQ CAA H3 SING N N 57 7TQ CAS H4 SING N N 58 7TQ CAU H5 SING N N 59 7TQ CAR H6 SING N N 60 7TQ CAT H7 SING N N 61 7TQ CBB H8 SING N N 62 7TQ CBB H9 SING N N 63 7TQ CAY H10 SING N N 64 7TQ CAM H11 SING N N 65 7TQ CAV H12 SING N N 66 7TQ CBC H13 SING N N 67 7TQ CBC H14 SING N N 68 7TQ CAW H15 SING N N 69 7TQ CAX H16 SING N N 70 7TQ CAB H17 SING N N 71 7TQ CAB H18 SING N N 72 7TQ CAB H19 SING N N 73 7TQ CBD H20 SING N N 74 7TQ CBD H21 SING N N 75 7TQ CBS H22 SING N N 76 7TQ CBA H23 SING N N 77 7TQ CBA H24 SING N N 78 7TQ CAO H25 SING N N 79 7TQ CAQ H26 SING N N 80 7TQ CAN H27 SING N N 81 7TQ CAP H28 SING N N 82 7TQ NBF H29 SING N N 83 7TQ CAZ H30 SING N N 84 7TQ CAZ H31 SING N N 85 7TQ CAK H32 SING N N 86 7TQ CAI H33 SING N N 87 7TQ CAH H34 SING N N 88 7TQ CAJ H35 SING N N 89 7TQ CAL H36 SING N N 90 # 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 7TQ SMILES ACDLabs 12.01 "O=C(Oc1ccc(cc1)CC2N(Cc4cc(C#N)ccc4N(C2)Cc3cncn3C)S(=O)(=O)c5ccc(OC)cc5)NCc6ccccc6" 7TQ InChI InChI 1.03 "InChI=1S/C37H36N6O5S/c1-41-26-39-22-32(41)25-42-24-31(19-27-8-11-34(12-9-27)48-37(44)40-21-28-6-4-3-5-7-28)43(23-30-18-29(20-38)10-17-36(30)42)49(45,46)35-15-13-33(47-2)14-16-35/h3-18,22,26,31H,19,21,23-25H2,1-2H3,(H,40,44)/t31-/m1/s1" 7TQ InChIKey InChI 1.03 ISPKWTLKQCPKQN-WJOKGBTCSA-N 7TQ SMILES_CANONICAL CACTVS 3.370 "COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccc(OC(=O)NCc5ccccc5)cc4)Cc6cncn6C)C#N" 7TQ SMILES CACTVS 3.370 "COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[CH]2Cc4ccc(OC(=O)NCc5ccccc5)cc4)Cc6cncn6C)C#N" 7TQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cn1cncc1CN2C[C@H](N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccc(cc5)OC(=O)NCc6ccccc6" 7TQ SMILES "OpenEye OEToolkits" 1.7.6 "Cn1cncc1CN2CC(N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccc(cc5)OC(=O)NCc6ccccc6" # 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 7TQ "SYSTEMATIC NAME" ACDLabs 12.01 "4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzylcarbamate" 7TQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[4-[[(3R)-7-cyano-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] N-(phenylmethyl)carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7TQ "Create component" 2012-09-06 PDBJ 7TQ "Initial release" 2012-10-19 RCSB #