data_97V # _chem_comp.id 97V _chem_comp.name "4-{[(4-cyclohexylphenyl){[3-(methylsulfonyl)phenyl]carbamoyl}amino]methyl}-N-(1H-tetrazol-5-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H31 N7 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-06 _chem_comp.pdbx_modified_date 2017-05-12 _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 573.666 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 97V _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 5VEX _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 97V CAA C1 C 0 1 N N N 23.504 -20.224 -27.276 7.631 2.126 0.380 CAA 97V 1 97V CAE C2 C 0 1 Y N N 22.109 -22.064 -29.160 5.925 0.050 -0.498 CAE 97V 2 97V CAF C3 C 0 1 Y N N 21.660 -21.071 -30.029 5.817 -0.015 -1.875 CAF 97V 3 97V CAG C4 C 0 1 Y N N 21.445 -21.362 -31.373 4.584 -0.227 -2.466 CAG 97V 4 97V CAH C5 C 0 1 Y N N 21.676 -22.652 -31.853 3.457 -0.374 -1.681 CAH 97V 5 97V CAI C6 C 0 1 Y N N 22.102 -23.668 -30.997 3.563 -0.310 -0.298 CAI 97V 6 97V CAK C7 C 0 1 N N N 22.594 -26.231 -30.819 1.424 -1.273 0.103 CAK 97V 7 97V CAN C8 C 0 1 N N N 23.123 -28.721 -30.737 0.084 -0.444 1.961 CAN 97V 8 97V CAO C9 C 0 1 Y N N 21.909 -29.135 -29.912 -0.575 0.829 1.496 CAO 97V 9 97V CAP C10 C 0 1 Y N N 20.650 -29.233 -30.502 0.203 1.897 1.086 CAP 97V 10 97V CAQ C11 C 0 1 Y N N 19.561 -29.603 -29.724 -0.393 3.065 0.659 CAQ 97V 11 97V CAR C12 C 0 1 Y N N 19.740 -29.868 -28.365 -1.785 3.168 0.642 CAR 97V 12 97V CAS C13 C 0 1 N N N 18.538 -30.264 -27.512 -2.431 4.417 0.185 CAS 97V 13 97V CAV C14 C 0 1 Y N N 16.010 -30.129 -27.203 -4.382 5.686 -0.259 CAV 97V 14 97V NAJ N1 N 0 1 N N N 22.365 -24.997 -31.575 2.423 -0.459 0.500 NAJ 97V 15 97V NAM N2 N 0 1 N N N 22.866 -27.510 -31.512 0.283 -1.337 0.817 NAM 97V 16 97V NAU N3 N 0 1 N N N 17.220 -29.811 -27.931 -3.775 4.514 0.170 NAU 97V 17 97V NAW N4 N 0 1 Y N N 15.904 -30.802 -26.022 -3.754 6.805 -0.687 NAW 97V 18 97V NAX N5 N 0 1 Y N N 14.598 -30.872 -25.713 -4.784 7.706 -1.008 NAX 97V 19 97V NAY N6 N 0 1 Y N N 13.898 -30.274 -26.650 -5.897 7.102 -0.765 NAY 97V 20 97V NAZ N7 N 0 1 Y N N 14.745 -29.805 -27.584 -5.674 5.915 -0.331 NAZ 97V 21 97V OAC O1 O 0 1 N N N 23.120 -22.959 -26.656 8.428 -0.180 -0.701 OAC 97V 22 97V OAD O2 O 0 1 N N N 20.972 -21.325 -26.640 7.378 -0.265 1.538 OAD 97V 23 97V OAL O3 O 0 1 N N N 22.550 -26.206 -29.631 1.554 -1.950 -0.899 OAL 97V 24 97V OAT O4 O 0 1 N N N 18.691 -30.920 -26.531 -1.750 5.356 -0.177 OAT 97V 25 97V SAB S1 S 0 1 N N N 22.401 -21.666 -27.400 7.497 0.322 0.249 SAB 97V 26 97V CBA C15 C 0 1 Y N N 21.000 -29.764 -27.781 -2.565 2.087 1.057 CBA 97V 27 97V CBB C16 C 0 1 Y N N 22.088 -29.389 -28.556 -1.955 0.923 1.477 CBB 97V 28 97V CBC C17 C 0 1 Y N N 22.973 -27.642 -32.968 -0.712 -2.256 0.465 CBC 97V 29 97V CBD C18 C 0 1 Y N N 22.170 -28.571 -33.646 -1.007 -3.319 1.309 CBD 97V 30 97V CBE C19 C 0 1 Y N N 22.321 -28.767 -35.021 -1.989 -4.225 0.959 CBE 97V 31 97V CBF C20 C 0 1 Y N N 23.303 -28.066 -35.736 -2.678 -4.074 -0.230 CBF 97V 32 97V CBG C21 C 0 1 N N N 23.462 -28.263 -37.276 -3.745 -5.068 -0.612 CBG 97V 33 97V CBH C22 C 0 1 N N N 24.950 -28.235 -37.695 -3.130 -6.465 -0.709 CBH 97V 34 97V CBI C23 C 0 1 N N N 25.170 -28.514 -39.191 -4.213 -7.474 -1.097 CBI 97V 35 97V CBJ C24 C 0 1 N N N 24.436 -29.770 -39.698 -5.314 -7.474 -0.034 CBJ 97V 36 97V CBK C25 C 0 1 N N N 22.957 -29.829 -39.265 -5.929 -6.076 0.063 CBK 97V 37 97V CBL C26 C 0 1 N N N 22.746 -29.541 -37.768 -4.846 -5.068 0.450 CBL 97V 38 97V CBM C27 C 0 1 Y N N 24.117 -27.152 -35.047 -2.386 -3.017 -1.073 CBM 97V 39 97V CBN C28 C 0 1 Y N N 23.982 -26.972 -33.667 -1.410 -2.105 -0.726 CBN 97V 40 97V CBO C29 C 0 1 Y N N 22.349 -23.356 -29.651 4.801 -0.091 0.292 CBO 97V 41 97V H1 H1 H 0 1 N N N 23.679 -19.986 -26.216 6.817 2.507 0.997 H1 97V 42 97V H2 H2 H 0 1 N N N 24.463 -20.453 -27.763 8.585 2.387 0.837 H2 97V 43 97V H3 H3 H 0 1 N N N 23.037 -19.361 -27.774 7.571 2.568 -0.614 H3 97V 44 97V H4 H4 H 0 1 N N N 21.478 -20.073 -29.658 6.696 0.101 -2.491 H4 97V 45 97V H5 H5 H 0 1 N N N 21.099 -20.590 -32.044 4.503 -0.277 -3.542 H5 97V 46 97V H6 H6 H 0 1 N N N 21.523 -22.866 -32.900 2.495 -0.539 -2.143 H6 97V 47 97V H7 H7 H 0 1 N N N 23.379 -29.538 -31.428 1.048 -0.211 2.412 H7 97V 48 97V H8 H8 H 0 1 N N N 23.968 -28.536 -30.058 -0.553 -0.934 2.698 H8 97V 49 97V H9 H9 H 0 1 N N N 20.523 -29.023 -31.554 1.280 1.815 1.099 H9 97V 50 97V H10 H10 H 0 1 N N N 18.580 -29.685 -30.168 0.215 3.898 0.339 H10 97V 51 97V H11 H11 H 0 1 N N N 22.389 -25.063 -32.573 2.351 0.023 1.338 H11 97V 52 97V H12 H12 H 0 1 N N N 17.147 -29.255 -28.759 -4.319 3.764 0.458 H12 97V 53 97V H13 H13 H 0 1 N N N 16.660 -31.175 -25.484 -2.798 6.954 -0.757 H13 97V 54 97V H14 H14 H 0 1 N N N 21.130 -29.974 -26.730 -3.642 2.161 1.047 H14 97V 55 97V H15 H15 H 0 1 N N N 23.067 -29.295 -28.110 -2.557 0.084 1.794 H15 97V 56 97V H16 H16 H 0 1 N N N 21.430 -29.139 -33.101 -0.469 -3.438 2.238 H16 97V 57 97V H17 H17 H 0 1 N N N 21.677 -29.463 -35.537 -2.219 -5.051 1.615 H17 97V 58 97V H18 H18 H 0 1 N N N 22.971 -27.407 -37.763 -4.171 -4.791 -1.577 H18 97V 59 97V H19 H19 H 0 1 N N N 25.490 -28.998 -37.115 -2.345 -6.465 -1.466 H19 97V 60 97V H20 H20 H 0 1 N N N 25.359 -27.241 -37.462 -2.704 -6.742 0.255 H20 97V 61 97V H21 H21 H 0 1 N N N 26.248 -28.647 -39.365 -4.639 -7.197 -2.061 H21 97V 62 97V H22 H22 H 0 1 N N N 24.810 -27.646 -39.763 -3.774 -8.469 -1.165 H22 97V 63 97V H23 H23 H 0 1 N N N 24.951 -30.658 -39.303 -6.085 -8.192 -0.310 H23 97V 64 97V H24 H24 H 0 1 N N N 24.479 -29.779 -40.797 -4.888 -7.751 0.930 H24 97V 65 97V H25 H25 H 0 1 N N N 22.394 -29.084 -39.846 -6.355 -5.799 -0.901 H25 97V 66 97V H26 H26 H 0 1 N N N 22.569 -30.835 -39.485 -6.713 -6.076 0.820 H26 97V 67 97V H27 H27 H 0 1 N N N 21.667 -29.428 -37.585 -4.420 -5.345 1.415 H27 97V 68 97V H28 H28 H 0 1 N N N 23.128 -30.397 -37.192 -5.284 -4.072 0.519 H28 97V 69 97V H29 H29 H 0 1 N N N 24.856 -26.581 -35.590 -2.926 -2.902 -2.001 H29 97V 70 97V H30 H30 H 0 1 N N N 24.658 -26.315 -33.140 -1.182 -1.279 -1.384 H30 97V 71 97V H31 H31 H 0 1 N N N 22.728 -24.118 -28.986 4.886 -0.041 1.367 H31 97V 72 # 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 97V CBJ CBK SING N N 1 97V CBJ CBI SING N N 2 97V CBK CBL SING N N 3 97V CBI CBH SING N N 4 97V CBL CBG SING N N 5 97V CBH CBG SING N N 6 97V CBG CBF SING N N 7 97V CBF CBM DOUB Y N 8 97V CBF CBE SING Y N 9 97V CBM CBN SING Y N 10 97V CBE CBD DOUB Y N 11 97V CBN CBC DOUB Y N 12 97V CBD CBC SING Y N 13 97V CBC NAM SING N N 14 97V CAH CAG DOUB Y N 15 97V CAH CAI SING Y N 16 97V NAJ CAI SING N N 17 97V NAJ CAK SING N N 18 97V NAM CAK SING N N 19 97V NAM CAN SING N N 20 97V CAG CAF SING Y N 21 97V CAI CBO DOUB Y N 22 97V CAK OAL DOUB N N 23 97V CAN CAO SING N N 24 97V CAP CAO DOUB Y N 25 97V CAP CAQ SING Y N 26 97V CAF CAE DOUB Y N 27 97V CAO CBB SING Y N 28 97V CAQ CAR DOUB Y N 29 97V CBO CAE SING Y N 30 97V CAE SAB SING N N 31 97V CBB CBA DOUB Y N 32 97V CAR CBA SING Y N 33 97V CAR CAS SING N N 34 97V NAU CAS SING N N 35 97V NAU CAV SING N N 36 97V NAZ CAV DOUB Y N 37 97V NAZ NAY SING Y N 38 97V CAS OAT DOUB N N 39 97V SAB CAA SING N N 40 97V SAB OAC DOUB N N 41 97V SAB OAD DOUB N N 42 97V CAV NAW SING Y N 43 97V NAY NAX DOUB Y N 44 97V NAW NAX SING Y N 45 97V CAA H1 SING N N 46 97V CAA H2 SING N N 47 97V CAA H3 SING N N 48 97V CAF H4 SING N N 49 97V CAG H5 SING N N 50 97V CAH H6 SING N N 51 97V CAN H7 SING N N 52 97V CAN H8 SING N N 53 97V CAP H9 SING N N 54 97V CAQ H10 SING N N 55 97V NAJ H11 SING N N 56 97V NAU H12 SING N N 57 97V NAW H13 SING N N 58 97V CBA H14 SING N N 59 97V CBB H15 SING N N 60 97V CBD H16 SING N N 61 97V CBE H17 SING N N 62 97V CBG H18 SING N N 63 97V CBH H19 SING N N 64 97V CBH H20 SING N N 65 97V CBI H21 SING N N 66 97V CBI H22 SING N N 67 97V CBJ H23 SING N N 68 97V CBJ H24 SING N N 69 97V CBK H25 SING N N 70 97V CBK H26 SING N N 71 97V CBL H27 SING N N 72 97V CBL H28 SING N N 73 97V CBM H29 SING N N 74 97V CBN H30 SING N N 75 97V CBO H31 SING N N 76 # 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 97V SMILES ACDLabs 12.01 "CS(c1cccc(c1)NC(=O)N(Cc2ccc(cc2)C(=O)Nc3nnnn3)c4ccc(cc4)C5CCCCC5)(=O)=O" 97V InChI InChI 1.03 "InChI=1S/C29H31N7O4S/c1-41(39,40)26-9-5-8-24(18-26)30-29(38)36(25-16-14-22(15-17-25)21-6-3-2-4-7-21)19-20-10-12-23(13-11-20)27(37)31-28-32-34-35-33-28/h5,8-18,21H,2-4,6-7,19H2,1H3,(H,30,38)(H2,31,32,33,34,35,37)" 97V InChIKey InChI 1.03 PPTKULJUDJWTSA-UHFFFAOYSA-N 97V SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)c1cccc(NC(=O)N(Cc2ccc(cc2)C(=O)Nc3[nH]nnn3)c4ccc(cc4)C5CCCCC5)c1" 97V SMILES CACTVS 3.385 "C[S](=O)(=O)c1cccc(NC(=O)N(Cc2ccc(cc2)C(=O)Nc3[nH]nnn3)c4ccc(cc4)C5CCCCC5)c1" 97V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)c1cccc(c1)NC(=O)N(Cc2ccc(cc2)C(=O)Nc3[nH]nnn3)c4ccc(cc4)C5CCCCC5" 97V SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)c1cccc(c1)NC(=O)N(Cc2ccc(cc2)C(=O)Nc3[nH]nnn3)c4ccc(cc4)C5CCCCC5" # 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 97V "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[(4-cyclohexylphenyl){[3-(methylsulfonyl)phenyl]carbamoyl}amino]methyl}-N-(1H-tetrazol-5-yl)benzamide" 97V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[(4-cyclohexylphenyl)-[(3-methylsulfonylphenyl)carbamoyl]amino]methyl]-~{N}-(1~{H}-1,2,3,4-tetrazol-5-yl)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 97V "Create component" 2017-04-06 RCSB 97V "Initial release" 2017-05-17 RCSB #