data_7TR # _chem_comp.id 7TR _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 diethylcarbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H38 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 642.768 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7TR _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 4GTR _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 7TR CAA CAA C 0 1 N N N -77.028 -25.280 1.823 -8.385 1.261 -0.014 CAA 7TR 1 7TR CAW CAW C 0 1 N N N -76.785 -25.807 3.254 -8.072 -0.027 0.751 CAW 7TR 2 7TR NBP NBP N 0 1 N N N -76.842 -24.637 4.157 -7.528 -1.023 -0.175 NBP 7TR 3 7TR CAX CAX C 0 1 N N N -78.170 -24.233 4.712 -8.428 -1.946 -0.871 CAX 7TR 4 7TR CAB CAB C 0 1 N N N -78.722 -22.915 4.070 -8.865 -1.326 -2.200 CAB 7TR 5 7TR CBF CBF C 0 1 N N N -75.704 -23.981 4.433 -6.198 -1.092 -0.386 CBF 7TR 6 7TR OAF OAF O 0 1 N N N -75.632 -22.986 5.166 -5.746 -1.919 -1.153 OAF 7TR 7 7TR OBE OBE O 0 1 N N N -74.572 -24.489 3.829 -5.370 -0.244 0.255 OBE 7TR 8 7TR CBJ CBJ C 0 1 Y N N -73.468 -23.738 3.529 -4.036 -0.433 0.076 CBJ 7TR 9 7TR CAN CAN C 0 1 Y N N -72.267 -24.054 4.156 -3.285 -1.062 1.058 CAN 7TR 10 7TR CAL CAL C 0 1 Y N N -71.109 -23.358 3.875 -1.929 -1.252 0.874 CAL 7TR 11 7TR CAM CAM C 0 1 Y N N -73.511 -22.700 2.607 -3.423 -0.000 -1.091 CAM 7TR 12 7TR CAK CAK C 0 1 Y N N -72.344 -22.002 2.329 -2.067 -0.193 -1.271 CAK 7TR 13 7TR CBH CBH C 0 1 Y N N -71.151 -22.307 2.965 -1.320 -0.816 -0.288 CBH 7TR 14 7TR CAY CAY C 0 1 N N N -69.864 -21.510 2.659 0.159 -1.025 -0.486 CAY 7TR 15 7TR CBO CBO C 0 1 N N R -69.725 -20.143 3.373 0.930 0.103 0.203 CBO 7TR 16 7TR CBB CBB C 0 1 N N N -69.213 -20.319 4.819 0.632 1.444 -0.499 CBB 7TR 17 7TR NBQ NBQ N 0 1 N N N -69.063 -19.009 5.512 1.378 2.510 0.174 NBQ 7TR 18 7TR CBA CBA C 0 1 N N N -67.674 -18.601 5.766 0.604 3.759 0.198 CBA 7TR 19 7TR CBM CBM C 0 1 Y N N -67.163 -19.345 7.012 -0.702 3.527 0.913 CBM 7TR 20 7TR CAT CAT C 0 1 Y N N -67.848 -20.196 7.771 -0.887 3.459 2.245 CAT 7TR 21 7TR NBC NBC N 0 1 Y N N -67.055 -20.629 8.762 -2.191 3.242 2.472 NBC 7TR 22 7TR CAU CAU C 0 1 Y N N -65.863 -20.040 8.643 -2.821 3.172 1.331 CAU 7TR 23 7TR NBS NBS N 0 1 Y N N -65.943 -19.253 7.565 -1.929 3.351 0.333 NBS 7TR 24 7TR CAD CAD C 0 1 N N N -64.826 -18.410 7.060 -2.221 3.353 -1.103 CAD 7TR 25 7TR CBN CBN C 0 1 Y N N -70.114 -18.272 5.961 2.667 2.729 -0.316 CBN 7TR 26 7TR CAS CAS C 0 1 Y N N -69.833 -17.401 7.045 3.121 4.056 -0.231 CAS 7TR 27 7TR CAJ CAJ C 0 1 Y N N -70.855 -16.622 7.596 4.386 4.399 -0.633 CAJ 7TR 28 7TR CBG CBG C 0 1 Y N N -72.170 -16.713 7.078 5.250 3.419 -1.132 CBG 7TR 29 7TR CAI CAI C 0 1 N N N -73.265 -15.943 7.629 6.582 3.763 -1.531 CAI 7TR 30 7TR NAE NAE N 0 1 N N N -74.161 -15.367 8.032 7.638 4.035 -1.848 NAE 7TR 31 7TR CAV CAV C 0 1 Y N N -72.460 -17.580 6.018 4.798 2.103 -1.237 CAV 7TR 32 7TR CBK CBK C 0 1 Y N N -71.430 -18.342 5.474 3.514 1.772 -0.854 CBK 7TR 33 7TR CAZ CAZ C 0 1 N N N -71.967 -19.192 4.340 3.040 0.366 -1.094 CAZ 7TR 34 7TR NBR NBR N 0 1 N N N -71.014 -19.399 3.213 2.357 -0.142 0.099 NBR 7TR 35 7TR SBT SBT S 0 1 N N N -70.782 -18.096 2.207 3.180 -0.961 1.280 SBT 7TR 36 7TR OAG OAG O 0 1 N N N -69.976 -18.585 1.020 4.512 -0.468 1.257 OAG 7TR 37 7TR OAH OAH O 0 1 N N N -72.109 -17.619 1.701 2.358 -0.926 2.439 OAH 7TR 38 7TR CBL CBL C 0 1 Y N N -69.967 -16.693 2.969 3.266 -2.649 0.782 CBL 7TR 39 7TR CAQ CAQ C 0 1 Y N N -70.738 -15.648 3.506 2.250 -3.522 1.125 CAQ 7TR 40 7TR CAO CAO C 0 1 Y N N -70.127 -14.573 4.131 2.315 -4.846 0.736 CAO 7TR 41 7TR CBI CBI C 0 1 Y N N -68.738 -14.556 4.193 3.400 -5.299 -0.001 CBI 7TR 42 7TR OBD OBD O 0 1 N N N -68.106 -13.511 4.786 3.466 -6.600 -0.386 OBD 7TR 43 7TR CAC CAC C 0 1 N N N -67.803 -13.911 6.138 4.612 -6.996 -1.143 CAC 7TR 44 7TR CAP CAP C 0 1 Y N N -67.968 -15.596 3.664 4.417 -4.420 -0.345 CAP 7TR 45 7TR CAR CAR C 0 1 Y N N -68.575 -16.657 3.035 4.345 -3.096 0.043 CAR 7TR 46 7TR H1 H1 H 0 1 N N N -76.995 -26.119 1.112 -9.117 1.052 -0.794 H1 7TR 47 7TR H2 H2 H 0 1 N N N -78.015 -24.796 1.773 -8.790 2.003 0.675 H2 7TR 48 7TR H3 H3 H 0 1 N N N -76.248 -24.549 1.564 -7.471 1.646 -0.466 H3 7TR 49 7TR H4 H4 H 0 1 N N N -77.564 -26.534 3.527 -7.340 0.183 1.531 H4 7TR 50 7TR H5 H5 H 0 1 N N N -75.797 -26.287 3.318 -8.986 -0.412 1.203 H5 7TR 51 7TR H6 H6 H 0 1 N N N -78.065 -24.079 5.796 -7.910 -2.885 -1.062 H6 7TR 52 7TR H7 H7 H 0 1 N N N -78.890 -25.043 4.525 -9.305 -2.134 -0.252 H7 7TR 53 7TR H8 H8 H 0 1 N N N -79.697 -22.670 4.516 -9.535 -2.012 -2.718 H8 7TR 54 7TR H9 H9 H 0 1 N N N -78.016 -22.093 4.257 -9.384 -0.386 -2.009 H9 7TR 55 7TR H10 H10 H 0 1 N N N -78.841 -23.057 2.986 -7.988 -1.138 -2.819 H10 7TR 56 7TR H11 H11 H 0 1 N N N -72.240 -24.859 4.876 -3.760 -1.403 1.966 H11 7TR 57 7TR H12 H12 H 0 1 N N N -70.180 -23.626 4.356 -1.344 -1.742 1.639 H12 7TR 58 7TR H13 H13 H 0 1 N N N -74.437 -22.441 2.115 -4.006 0.486 -1.859 H13 7TR 59 7TR H14 H14 H 0 1 N N N -72.366 -21.204 1.601 -1.590 0.143 -2.179 H14 7TR 60 7TR H15 H15 H 0 1 N N N -69.005 -22.132 2.953 0.452 -1.982 -0.054 H15 7TR 61 7TR H16 H16 H 0 1 N N N -69.831 -21.328 1.575 0.387 -1.022 -1.552 H16 7TR 62 7TR H17 H17 H 0 1 N N N -68.952 -19.579 2.829 0.640 0.162 1.252 H17 7TR 63 7TR H18 H18 H 0 1 N N N -69.930 -20.938 5.378 0.940 1.386 -1.543 H18 7TR 64 7TR H19 H19 H 0 1 N N N -68.235 -20.823 4.793 -0.436 1.655 -0.443 H19 7TR 65 7TR H20 H20 H 0 1 N N N -67.048 -18.858 4.899 1.173 4.528 0.720 H20 7TR 66 7TR H21 H21 H 0 1 N N N -67.633 -17.516 5.940 0.407 4.084 -0.824 H21 7TR 67 7TR H22 H22 H 0 1 N N N -68.875 -20.490 7.615 -0.120 3.562 2.998 H22 7TR 68 7TR H23 H23 H 0 1 N N N -65.007 -20.172 9.288 -3.880 3.004 1.207 H23 7TR 69 7TR H24 H24 H 0 1 N N N -63.949 -18.534 7.712 -2.198 2.331 -1.480 H24 7TR 70 7TR H25 H25 H 0 1 N N N -64.569 -18.718 6.036 -3.209 3.781 -1.272 H25 7TR 71 7TR H26 H26 H 0 1 N N N -65.135 -17.354 7.059 -1.472 3.949 -1.625 H26 7TR 72 7TR H27 H27 H 0 1 N N N -68.831 -17.340 7.444 2.462 4.819 0.156 H27 7TR 73 7TR H28 H28 H 0 1 N N N -70.642 -15.952 8.416 4.715 5.425 -0.564 H28 7TR 74 7TR H29 H29 H 0 1 N N N -73.465 -17.656 5.629 5.458 1.338 -1.619 H29 7TR 75 7TR H30 H30 H 0 1 N N N -72.868 -18.703 3.942 2.349 0.356 -1.937 H30 7TR 76 7TR H31 H31 H 0 1 N N N -72.235 -20.178 4.748 3.895 -0.271 -1.319 H31 7TR 77 7TR H32 H32 H 0 1 N N N -71.815 -15.683 3.431 1.406 -3.169 1.699 H32 7TR 78 7TR H33 H33 H 0 1 N N N -70.712 -13.772 4.557 1.522 -5.528 1.005 H33 7TR 79 7TR H34 H34 H 0 1 N N N -67.288 -13.089 6.657 4.539 -8.056 -1.385 H34 7TR 80 7TR H35 H35 H 0 1 N N N -68.737 -14.151 6.667 4.657 -6.415 -2.065 H35 7TR 81 7TR H36 H36 H 0 1 N N N -67.153 -14.798 6.121 5.513 -6.818 -0.557 H36 7TR 82 7TR H37 H37 H 0 1 N N N -66.892 -15.566 3.750 5.262 -4.770 -0.919 H37 7TR 83 7TR H38 H38 H 0 1 N N N -67.984 -17.449 2.600 5.135 -2.411 -0.228 H38 7TR 84 # 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 7TR OAG SBT DOUB N N 1 7TR OAH SBT DOUB N N 2 7TR CAA CAW SING N N 3 7TR SBT CBL SING N N 4 7TR SBT NBR SING N N 5 7TR CAK CAM DOUB Y N 6 7TR CAK CBH SING Y N 7 7TR CAM CBJ SING Y N 8 7TR CAY CBH SING N N 9 7TR CAY CBO SING N N 10 7TR CBH CAL DOUB Y N 11 7TR CBL CAR DOUB Y N 12 7TR CBL CAQ SING Y N 13 7TR CAR CAP SING Y N 14 7TR NBR CBO SING N N 15 7TR NBR CAZ SING N N 16 7TR CAW NBP SING N N 17 7TR CBO CBB SING N N 18 7TR CAQ CAO DOUB Y N 19 7TR CBJ OBE SING N N 20 7TR CBJ CAN DOUB Y N 21 7TR CAP CBI DOUB Y N 22 7TR OBE CBF SING N N 23 7TR CAL CAN SING Y N 24 7TR CAB CAX SING N N 25 7TR CAO CBI SING Y N 26 7TR NBP CBF SING N N 27 7TR NBP CAX SING N N 28 7TR CBI OBD SING N N 29 7TR CAZ CBK SING N N 30 7TR CBF OAF DOUB N N 31 7TR OBD CAC SING N N 32 7TR CBB NBQ SING N N 33 7TR CBK CBN DOUB Y N 34 7TR CBK CAV SING Y N 35 7TR NBQ CBA SING N N 36 7TR NBQ CBN SING N N 37 7TR CBA CBM SING N N 38 7TR CBN CAS SING Y N 39 7TR CAV CBG DOUB Y N 40 7TR CBM NBS SING Y N 41 7TR CBM CAT DOUB Y N 42 7TR CAS CAJ DOUB Y N 43 7TR CAD NBS SING N N 44 7TR CBG CAJ SING Y N 45 7TR CBG CAI SING N N 46 7TR NBS CAU SING Y N 47 7TR CAI NAE TRIP N N 48 7TR CAT NBC SING Y N 49 7TR CAU NBC DOUB Y N 50 7TR CAA H1 SING N N 51 7TR CAA H2 SING N N 52 7TR CAA H3 SING N N 53 7TR CAW H4 SING N N 54 7TR CAW H5 SING N N 55 7TR CAX H6 SING N N 56 7TR CAX H7 SING N N 57 7TR CAB H8 SING N N 58 7TR CAB H9 SING N N 59 7TR CAB H10 SING N N 60 7TR CAN H11 SING N N 61 7TR CAL H12 SING N N 62 7TR CAM H13 SING N N 63 7TR CAK H14 SING N N 64 7TR CAY H15 SING N N 65 7TR CAY H16 SING N N 66 7TR CBO H17 SING N N 67 7TR CBB H18 SING N N 68 7TR CBB H19 SING N N 69 7TR CBA H20 SING N N 70 7TR CBA H21 SING N N 71 7TR CAT H22 SING N N 72 7TR CAU H23 SING N N 73 7TR CAD H24 SING N N 74 7TR CAD H25 SING N N 75 7TR CAD H26 SING N N 76 7TR CAS H27 SING N N 77 7TR CAJ H28 SING N N 78 7TR CAV H29 SING N N 79 7TR CAZ H30 SING N N 80 7TR CAZ H31 SING N N 81 7TR CAQ H32 SING N N 82 7TR CAO H33 SING N N 83 7TR CAC H34 SING N N 84 7TR CAC H35 SING N N 85 7TR CAC H36 SING N N 86 7TR CAP H37 SING N N 87 7TR CAR H38 SING N N 88 # 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 7TR SMILES ACDLabs 12.01 "O=C(Oc1ccc(cc1)CC2N(Cc4cc(C#N)ccc4N(C2)Cc3cncn3C)S(=O)(=O)c5ccc(OC)cc5)N(CC)CC" 7TR InChI InChI 1.03 "InChI=1S/C34H38N6O5S/c1-5-38(6-2)34(41)45-31-10-7-25(8-11-31)18-28-22-39(23-29-20-36-24-37(29)3)33-16-9-26(19-35)17-27(33)21-40(28)46(42,43)32-14-12-30(44-4)13-15-32/h7-17,20,24,28H,5-6,18,21-23H2,1-4H3/t28-/m1/s1" 7TR InChIKey InChI 1.03 IQZAPWUUBMPSLO-MUUNZHRXSA-N 7TR SMILES_CANONICAL CACTVS 3.370 "CCN(CC)C(=O)Oc1ccc(C[C@@H]2CN(Cc3cncn3C)c4ccc(cc4CN2[S](=O)(=O)c5ccc(OC)cc5)C#N)cc1" 7TR SMILES CACTVS 3.370 "CCN(CC)C(=O)Oc1ccc(C[CH]2CN(Cc3cncn3C)c4ccc(cc4CN2[S](=O)(=O)c5ccc(OC)cc5)C#N)cc1" 7TR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCN(CC)C(=O)Oc1ccc(cc1)C[C@@H]2CN(c3ccc(cc3CN2S(=O)(=O)c4ccc(cc4)OC)C#N)Cc5cncn5C" 7TR SMILES "OpenEye OEToolkits" 1.7.6 "CCN(CC)C(=O)Oc1ccc(cc1)CC2CN(c3ccc(cc3CN2S(=O)(=O)c4ccc(cc4)OC)C#N)Cc5cncn5C" # 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 7TR "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 diethylcarbamate" 7TR "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,N-diethylcarbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7TR "Create component" 2012-09-06 PDBJ 7TR "Initial release" 2012-10-19 RCSB #