data_7TM # _chem_comp.id 7TM _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 hexylcarbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H42 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 670.821 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7TM _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 4GTM _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 7TM CAA CAA C 0 1 N N N 57.468 -59.627 -1.257 13.464 -0.315 -0.047 CAA 7TM 1 7TM CAV CAV C 0 1 N N N 56.732 -59.025 -2.483 12.022 -0.822 -0.107 CAV 7TM 2 7TM CAW CAW C 0 1 N N N 56.499 -57.547 -2.270 11.063 0.370 -0.136 CAW 7TM 3 7TM CAX CAX C 0 1 N N N 56.007 -56.790 -3.500 9.621 -0.137 -0.196 CAX 7TM 4 7TM CAY CAY C 0 1 N N N 56.276 -55.279 -3.311 8.662 1.054 -0.225 CAY 7TM 5 7TM CAZ CAZ C 0 1 N N N 55.970 -54.811 -1.878 7.219 0.547 -0.284 CAZ 7TM 6 7TM NBF NBF N 0 1 N N N 56.457 -53.442 -1.677 6.301 1.688 -0.312 NBF 7TM 7 7TM CBI CBI C 0 1 N N N 57.702 -53.091 -1.282 4.970 1.481 -0.366 CBI 7TM 8 7TM OAE OAE O 0 1 N N N 58.619 -53.873 -1.014 4.532 0.348 -0.390 OAE 7TM 9 7TM OBH OBH O 0 1 N N N 57.985 -51.763 -1.125 4.126 2.530 -0.391 OBH 7TM 10 7TM CBM CBM C 0 1 Y N N 57.231 -51.349 -0.061 2.798 2.252 -0.464 CBM 7TM 11 7TM CAM CAM C 0 1 Y N N 56.459 -50.198 -0.186 2.285 1.595 -1.573 CAM 7TM 12 7TM CAK CAK C 0 1 Y N N 55.683 -49.783 0.892 0.935 1.313 -1.645 CAK 7TM 13 7TM CAL CAL C 0 1 Y N N 57.215 -52.094 1.133 1.953 2.619 0.574 CAL 7TM 14 7TM CAJ CAJ C 0 1 Y N N 56.451 -51.668 2.210 0.603 2.334 0.498 CAJ 7TM 15 7TM CBK CBK C 0 1 Y N N 55.691 -50.518 2.071 0.094 1.684 -0.612 CBK 7TM 16 7TM CBA CBA C 0 1 N N N 54.844 -50.053 3.226 -1.379 1.375 -0.692 CBA 7TM 17 7TM CBR CBR C 0 1 N N R 53.354 -50.424 3.072 -1.677 0.102 0.102 CBR 7TM 18 7TM CBD CBD C 0 1 N N N 52.768 -49.958 4.400 -0.931 -1.092 -0.526 CBD 7TM 19 7TM NBS NBS N 0 1 N N N 51.529 -50.570 4.901 -1.228 -2.300 0.247 NBS 7TM 20 7TM CBC CBC C 0 1 N N N 50.493 -49.568 5.070 -0.057 -3.184 0.314 CBC 7TM 21 7TM CBP CBP C 0 1 Y N N 50.877 -48.755 6.327 1.077 -2.465 0.998 CBP 7TM 22 7TM CAS CAS C 0 1 Y N N 51.955 -48.883 7.105 1.252 -2.321 2.326 CAS 7TM 23 7TM NBE NBE N 0 1 Y N N 51.873 -47.990 8.102 2.378 -1.620 2.522 NBE 7TM 24 7TM CAT CAT C 0 1 Y N N 50.756 -47.290 7.946 2.907 -1.323 1.367 CAT 7TM 25 7TM NBU NBU N 0 1 Y N N 50.158 -47.775 6.859 2.130 -1.837 0.390 NBU 7TM 26 7TM CAC CAC C 0 1 N N N 48.863 -47.307 6.305 2.368 -1.737 -1.053 CAC 7TM 27 7TM CBQ CBQ C 0 1 Y N N 51.431 -51.840 5.327 -2.362 -3.003 -0.167 CBQ 7TM 28 7TM CAR CAR C 0 1 Y N N 50.472 -52.089 6.330 -2.306 -4.394 0.023 CAR 7TM 29 7TM CAI CAI C 0 1 Y N N 50.332 -53.361 6.871 -3.371 -5.195 -0.295 CAI 7TM 30 7TM CBJ CBJ C 0 1 Y N N 51.150 -54.401 6.426 -4.540 -4.631 -0.815 CBJ 7TM 31 7TM CAH CAH C 0 1 N N N 51.050 -55.741 6.949 -5.667 -5.457 -1.128 CAH 7TM 32 7TM NAD NAD N 0 1 N N N 51.034 -56.815 7.339 -6.561 -6.112 -1.377 NAD 7TM 33 7TM CAU CAU C 0 1 Y N N 52.097 -54.152 5.439 -4.595 -3.252 -1.023 CAU 7TM 34 7TM CBN CBN C 0 1 Y N N 52.250 -52.880 4.899 -3.508 -2.456 -0.724 CBN 7TM 35 7TM CBB CBB C 0 1 N N N 53.377 -52.839 3.851 -3.577 -0.996 -1.074 CBB 7TM 36 7TM NBT NBT N 0 1 N N N 53.247 -51.880 2.730 -3.099 -0.188 0.051 NBT 7TM 37 7TM SBV SBV S 0 1 N N N 52.059 -52.229 1.562 -4.136 0.370 1.215 SBV 7TM 38 7TM OAF OAF O 0 1 N N N 52.083 -51.151 0.505 -5.198 -0.571 1.291 OAF 7TM 39 7TM OAG OAG O 0 1 N N N 52.404 -53.564 0.936 -3.332 0.726 2.331 OAG 7TM 40 7TM CBO CBO C 0 1 Y N N 50.392 -52.285 2.211 -4.841 1.868 0.611 CBO 7TM 41 7TM CAP CAP C 0 1 Y N N 49.621 -51.129 2.226 -6.052 1.841 -0.054 CAP 7TM 42 7TM CAN CAN C 0 1 Y N N 48.335 -51.167 2.757 -6.607 3.013 -0.529 CAN 7TM 43 7TM CBL CBL C 0 1 Y N N 47.802 -52.346 3.270 -5.948 4.219 -0.337 CBL 7TM 44 7TM OBG OBG O 0 1 N N N 46.532 -52.348 3.768 -6.491 5.374 -0.803 OBG 7TM 45 7TM CAB CAB C 0 1 N N N 46.517 -52.624 5.173 -5.757 6.577 -0.569 CAB 7TM 46 7TM CAO CAO C 0 1 Y N N 48.560 -53.509 3.258 -4.732 4.243 0.332 CAO 7TM 47 7TM CAQ CAQ C 0 1 Y N N 49.847 -53.468 2.721 -4.184 3.068 0.809 CAQ 7TM 48 7TM H1 H1 H 0 1 N N N 57.634 -60.702 -1.420 13.602 0.285 0.853 H1 7TM 49 7TM H2 H2 H 0 1 N N N 58.437 -59.122 -1.127 14.147 -1.164 -0.026 H2 7TM 50 7TM H3 H3 H 0 1 N N N 56.855 -59.483 -0.355 13.671 0.297 -0.926 H3 7TM 51 7TM H4 H4 H 0 1 N N N 55.764 -59.532 -2.612 11.884 -1.421 -1.007 H4 7TM 52 7TM H5 H5 H 0 1 N N N 57.345 -59.171 -3.384 11.815 -1.433 0.771 H5 7TM 53 7TM H6 H6 H 0 1 N N N 57.448 -57.094 -1.947 11.200 0.969 0.764 H6 7TM 54 7TM H7 H7 H 0 1 N N N 55.748 -57.431 -1.474 11.270 0.981 -1.014 H7 7TM 55 7TM H8 H8 H 0 1 N N N 54.927 -56.958 -3.627 9.483 -0.736 -1.096 H8 7TM 56 7TM H9 H9 H 0 1 N N N 56.542 -57.150 -4.391 9.414 -0.749 0.683 H9 7TM 57 7TM H10 H10 H 0 1 N N N 57.335 -55.077 -3.532 8.799 1.654 0.675 H10 7TM 58 7TM H11 H11 H 0 1 N N N 55.642 -54.716 -4.011 8.868 1.666 -1.103 H11 7TM 59 7TM H12 H12 H 0 1 N N N 54.883 -54.838 -1.711 7.082 -0.052 -1.184 H12 7TM 60 7TM H13 H13 H 0 1 N N N 56.468 -55.482 -1.163 7.013 -0.064 0.594 H13 7TM 61 7TM H14 H14 H 0 1 N N N 55.809 -52.700 -1.848 6.651 2.593 -0.292 H14 7TM 62 7TM H15 H15 H 0 1 N N N 56.462 -49.634 -1.107 2.941 1.305 -2.381 H15 7TM 63 7TM H16 H16 H 0 1 N N N 55.077 -48.893 0.812 0.535 0.802 -2.508 H16 7TM 64 7TM H17 H17 H 0 1 N N N 57.799 -52.999 1.211 2.350 3.126 1.440 H17 7TM 65 7TM H18 H18 H 0 1 N N N 56.449 -52.221 3.137 -0.054 2.619 1.305 H18 7TM 66 7TM H19 H19 H 0 1 N N N 55.226 -50.515 4.148 -1.947 2.206 -0.274 H19 7TM 67 7TM H20 H20 H 0 1 N N N 54.926 -48.959 3.302 -1.663 1.228 -1.734 H20 7TM 68 7TM H21 H21 H 0 1 N N N 52.921 -49.824 2.258 -1.362 0.231 1.138 H21 7TM 69 7TM H22 H22 H 0 1 N N N 53.540 -50.125 5.166 -1.261 -1.228 -1.556 H22 7TM 70 7TM H23 H23 H 0 1 N N N 52.575 -48.879 4.303 0.142 -0.903 -0.507 H23 7TM 71 7TM H24 H24 H 0 1 N N N 50.452 -48.911 4.189 -0.311 -4.082 0.878 H24 7TM 72 7TM H25 H25 H 0 1 N N N 49.515 -50.051 5.213 0.246 -3.463 -0.696 H25 7TM 73 7TM H26 H26 H 0 1 N N N 52.759 -49.588 6.956 0.600 -2.704 3.097 H26 7TM 74 7TM H27 H27 H 0 1 N N N 50.402 -46.487 8.575 3.819 -0.763 1.218 H27 7TM 75 7TM H28 H28 H 0 1 N N N 48.472 -46.488 6.927 1.933 -0.812 -1.430 H28 7TM 76 7TM H29 H29 H 0 1 N N N 49.013 -46.946 5.277 3.441 -1.740 -1.245 H29 7TM 77 7TM H30 H30 H 0 1 N N N 48.144 -48.140 6.300 1.907 -2.587 -1.556 H30 7TM 78 7TM H31 H31 H 0 1 N N N 49.842 -51.285 6.680 -1.408 -4.838 0.427 H31 7TM 79 7TM H32 H32 H 0 1 N N N 49.591 -53.545 7.635 -3.307 -6.263 -0.146 H32 7TM 80 7TM H33 H33 H 0 1 N N N 52.723 -54.958 5.087 -5.494 -2.805 -1.422 H33 7TM 81 7TM H34 H34 H 0 1 N N N 53.454 -53.845 3.414 -2.955 -0.803 -1.948 H34 7TM 82 7TM H35 H35 H 0 1 N N N 54.309 -52.597 4.382 -4.609 -0.725 -1.298 H35 7TM 83 7TM H36 H36 H 0 1 N N N 50.017 -50.207 1.828 -6.565 0.902 -0.204 H36 7TM 84 7TM H37 H37 H 0 1 N N N 47.740 -50.266 2.771 -7.553 2.992 -1.050 H37 7TM 85 7TM H38 H38 H 0 1 N N N 45.479 -52.617 5.537 -5.632 6.724 0.504 H38 7TM 86 7TM H39 H39 H 0 1 N N N 46.964 -53.612 5.357 -4.778 6.503 -1.042 H39 7TM 87 7TM H40 H40 H 0 1 N N N 47.097 -51.855 5.704 -6.301 7.423 -0.990 H40 7TM 88 7TM H41 H41 H 0 1 N N N 48.160 -54.429 3.657 -4.217 5.180 0.482 H41 7TM 89 7TM H42 H42 H 0 1 N N N 50.437 -54.372 2.699 -3.240 3.087 1.333 H42 7TM 90 # 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 7TM CAX CAY SING N N 1 7TM CAX CAW SING N N 2 7TM CAY CAZ SING N N 3 7TM CAV CAW SING N N 4 7TM CAV CAA SING N N 5 7TM CAZ NBF SING N N 6 7TM NBF CBI SING N N 7 7TM CBI OBH SING N N 8 7TM CBI OAE DOUB N N 9 7TM OBH CBM SING N N 10 7TM CAM CBM DOUB Y N 11 7TM CAM CAK SING Y N 12 7TM CBM CAL SING Y N 13 7TM OAF SBV DOUB N N 14 7TM CAK CBK DOUB Y N 15 7TM OAG SBV DOUB N N 16 7TM CAL CAJ DOUB Y N 17 7TM SBV CBO SING N N 18 7TM SBV NBT SING N N 19 7TM CBK CAJ SING Y N 20 7TM CBK CBA SING N N 21 7TM CBO CAP DOUB Y N 22 7TM CBO CAQ SING Y N 23 7TM CAP CAN SING Y N 24 7TM CAQ CAO DOUB Y N 25 7TM NBT CBR SING N N 26 7TM NBT CBB SING N N 27 7TM CAN CBL DOUB Y N 28 7TM CBR CBA SING N N 29 7TM CBR CBD SING N N 30 7TM CAO CBL SING Y N 31 7TM CBL OBG SING N N 32 7TM OBG CAB SING N N 33 7TM CBB CBN SING N N 34 7TM CBD NBS SING N N 35 7TM CBN CBQ DOUB Y N 36 7TM CBN CAU SING Y N 37 7TM NBS CBC SING N N 38 7TM NBS CBQ SING N N 39 7TM CBC CBP SING N N 40 7TM CBQ CAR SING Y N 41 7TM CAU CBJ DOUB Y N 42 7TM CAC NBU SING N N 43 7TM CBP NBU SING Y N 44 7TM CBP CAS DOUB Y N 45 7TM CAR CAI DOUB Y N 46 7TM CBJ CAI SING Y N 47 7TM CBJ CAH SING N N 48 7TM NBU CAT SING Y N 49 7TM CAH NAD TRIP N N 50 7TM CAS NBE SING Y N 51 7TM CAT NBE DOUB Y N 52 7TM CAA H1 SING N N 53 7TM CAA H2 SING N N 54 7TM CAA H3 SING N N 55 7TM CAV H4 SING N N 56 7TM CAV H5 SING N N 57 7TM CAW H6 SING N N 58 7TM CAW H7 SING N N 59 7TM CAX H8 SING N N 60 7TM CAX H9 SING N N 61 7TM CAY H10 SING N N 62 7TM CAY H11 SING N N 63 7TM CAZ H12 SING N N 64 7TM CAZ H13 SING N N 65 7TM NBF H14 SING N N 66 7TM CAM H15 SING N N 67 7TM CAK H16 SING N N 68 7TM CAL H17 SING N N 69 7TM CAJ H18 SING N N 70 7TM CBA H19 SING N N 71 7TM CBA H20 SING N N 72 7TM CBR H21 SING N N 73 7TM CBD H22 SING N N 74 7TM CBD H23 SING N N 75 7TM CBC H24 SING N N 76 7TM CBC H25 SING N N 77 7TM CAS H26 SING N N 78 7TM CAT H27 SING N N 79 7TM CAC H28 SING N N 80 7TM CAC H29 SING N N 81 7TM CAC H30 SING N N 82 7TM CAR H31 SING N N 83 7TM CAI H32 SING N N 84 7TM CAU H33 SING N N 85 7TM CBB H34 SING N N 86 7TM CBB H35 SING N N 87 7TM CAP H36 SING N N 88 7TM CAN H37 SING N N 89 7TM CAB H38 SING N N 90 7TM CAB H39 SING N N 91 7TM CAB H40 SING N N 92 7TM CAO H41 SING N N 93 7TM CAQ H42 SING N N 94 # 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 7TM SMILES ACDLabs 12.01 "O=C(Oc1ccc(cc1)CC2N(Cc4cc(C#N)ccc4N(C2)Cc3cncn3C)S(=O)(=O)c5ccc(OC)cc5)NCCCCCC" 7TM InChI InChI 1.03 "InChI=1S/C36H42N6O5S/c1-4-5-6-7-18-39-36(43)47-33-11-8-27(9-12-33)20-30-24-41(25-31-22-38-26-40(31)2)35-17-10-28(21-37)19-29(35)23-42(30)48(44,45)34-15-13-32(46-3)14-16-34/h8-17,19,22,26,30H,4-7,18,20,23-25H2,1-3H3,(H,39,43)/t30-/m1/s1" 7TM InChIKey InChI 1.03 HGCSBLLHUYZWLK-SSEXGKCCSA-N 7TM SMILES_CANONICAL CACTVS 3.370 "CCCCCCNC(=O)Oc1ccc(C[C@@H]2CN(Cc3cncn3C)c4ccc(cc4CN2[S](=O)(=O)c5ccc(OC)cc5)C#N)cc1" 7TM SMILES CACTVS 3.370 "CCCCCCNC(=O)Oc1ccc(C[CH]2CN(Cc3cncn3C)c4ccc(cc4CN2[S](=O)(=O)c5ccc(OC)cc5)C#N)cc1" 7TM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCNC(=O)Oc1ccc(cc1)C[C@@H]2CN(c3ccc(cc3CN2S(=O)(=O)c4ccc(cc4)OC)C#N)Cc5cncn5C" 7TM SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCNC(=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 7TM "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 hexylcarbamate" 7TM "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-hexylcarbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7TM "Create component" 2012-09-06 PDBJ 7TM "Initial release" 2012-10-19 RCSB #