data_V02 # _chem_comp.id V02 _chem_comp.name "3-[(R)-2-azanylethylsulfanyl-(3-ethylphenyl)-phenyl-methyl]phenol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H25 N O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-22 _chem_comp.pdbx_modified_date 2014-09-05 _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 363.516 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V02 _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 4BBG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 V02 CAA CAA C 0 1 N N N 18.912 33.642 -23.665 -3.376 -3.809 0.636 CAA V02 1 V02 CAU CAU C 0 1 N N N 17.819 33.029 -22.869 -2.021 -3.736 1.343 CAU V02 2 V02 CAV CAV C 0 1 Y N N 16.946 32.260 -23.784 -1.012 -3.089 0.430 CAV V02 3 V02 CAK CAK C 0 1 Y N N 16.717 30.952 -23.495 -0.264 -3.866 -0.436 CAK V02 4 V02 CAQ CAQ C 0 1 Y N N 16.399 32.854 -24.883 -0.837 -1.718 0.454 CAQ V02 5 V02 CAY CAY C 0 1 Y N N 15.589 32.100 -25.687 0.089 -1.125 -0.384 CAY V02 6 V02 CAP CAP C 0 1 Y N N 15.363 30.787 -25.397 0.840 -1.902 -1.245 CAP V02 7 V02 CAJ CAJ C 0 1 Y N N 15.913 30.205 -24.298 0.661 -3.273 -1.273 CAJ V02 8 V02 CAZ CAZ C 0 1 N N R 14.897 32.638 -26.926 0.278 0.370 -0.359 CAZ V02 9 V02 CAN CAN C 0 1 Y N N 15.391 34.616 -28.261 0.574 2.161 1.365 CAN V02 10 V02 CAH CAH C 0 1 Y N N 15.361 35.957 -28.525 0.844 2.569 2.657 CAH V02 11 V02 CAE CAE C 0 1 Y N N 14.746 36.793 -27.633 1.118 1.632 3.635 CAE V02 12 V02 CAI CAI C 0 1 Y N N 14.158 36.290 -26.498 1.122 0.286 3.320 CAI V02 13 V02 CAO CAO C 0 1 Y N N 14.188 34.945 -26.238 0.853 -0.123 2.027 CAO V02 14 V02 CAX CAX C 0 1 Y N N 14.821 34.119 -27.120 0.573 0.815 1.051 CAX V02 15 V02 SAT SAT S 0 1 N N N 15.913 32.225 -28.320 1.665 0.822 -1.437 SAT V02 16 V02 CAS CAS C 0 1 N N N 17.572 32.206 -27.540 3.094 0.091 -0.592 CAS V02 17 V02 CAR CAR C 0 1 N N N 18.711 32.776 -28.388 4.378 0.492 -1.322 CAR V02 18 V02 NAB NAB N 0 1 N N N 19.525 31.675 -28.881 5.535 -0.100 -0.638 NAB V02 19 V02 CAG CAG C 0 1 Y N N 11.370 31.412 -26.622 -2.297 1.919 -2.645 CAG V02 20 V02 CAM CAM C 0 1 Y N N 12.556 32.011 -26.304 -1.146 1.300 -2.194 CAM V02 21 V02 CAW CAW C 0 1 Y N N 13.580 31.994 -27.205 -0.978 1.044 -0.846 CAW V02 22 V02 CAL CAL C 0 1 Y N N 13.418 31.389 -28.412 -1.962 1.406 0.054 CAL V02 23 V02 CAF CAF C 0 1 Y N N 12.233 30.787 -28.726 -3.118 2.026 -0.395 CAF V02 24 V02 CAD CAD C 0 1 Y N N 11.202 30.797 -27.836 -3.281 2.287 -1.748 CAD V02 25 V02 OAC OAC O 0 1 N N N 12.082 30.195 -29.913 -4.087 2.382 0.488 OAC V02 26 V02 HAA1 HAA1 H 0 0 N N N 19.572 34.218 -23.000 -3.708 -2.802 0.382 HAA1 V02 27 V02 HAA2 HAA2 H 0 0 N N N 19.493 32.850 -24.161 -3.279 -4.399 -0.276 HAA2 V02 28 V02 HAA3 HAA3 H 0 0 N N N 18.481 34.311 -24.424 -4.106 -4.277 1.296 HAA3 V02 29 V02 HAU1 HAU1 H 0 0 N N N 18.245 32.356 -22.110 -2.118 -3.146 2.254 HAU1 V02 30 V02 HAU2 HAU2 H 0 0 N N N 17.234 33.818 -22.373 -1.689 -4.743 1.596 HAU2 V02 31 V02 HAQ HAQ H 0 1 N N N 16.600 33.890 -25.112 -1.425 -1.111 1.126 HAQ V02 32 V02 HAK HAK H 0 1 N N N 17.175 30.505 -22.625 -0.404 -4.937 -0.457 HAK V02 33 V02 HAJ HAJ H 0 1 N N N 15.715 29.169 -24.067 1.245 -3.880 -1.949 HAJ V02 34 V02 HAP HAP H 0 1 N N N 14.736 30.199 -26.051 1.563 -1.439 -1.900 HAP V02 35 V02 HAN HAN H 0 1 N N N 15.868 33.943 -28.958 0.359 2.894 0.601 HAN V02 36 V02 HAO HAO H 0 1 N N N 13.719 34.546 -25.351 0.856 -1.174 1.781 HAO V02 37 V02 HAH HAH H 0 1 N N N 15.815 36.350 -29.423 0.840 3.621 2.904 HAH V02 38 V02 HAE HAE H 0 1 N N N 14.723 37.856 -27.823 1.330 1.951 4.645 HAE V02 39 V02 HAI HAI H 0 1 N N N 13.669 36.959 -25.806 1.337 -0.447 4.084 HAI V02 40 V02 HAS1 HAS1 H 0 0 N N N 17.516 32.793 -26.612 3.133 0.453 0.435 HAS1 V02 41 V02 HAS2 HAS2 H 0 0 N N N 17.820 31.162 -27.299 3.000 -0.994 -0.592 HAS2 V02 42 V02 HAR1 HAR1 H 0 0 N N N 18.294 33.337 -29.238 4.339 0.130 -2.350 HAR1 V02 43 V02 HAR2 HAR2 H 0 0 N N N 19.329 33.447 -27.774 4.472 1.578 -1.323 HAR2 V02 44 V02 HAB1 HAB1 H 0 0 N N N 20.273 32.036 -29.437 6.396 0.150 -1.102 HAB1 V02 45 V02 HAB2 HAB2 H 0 0 N N N 19.901 31.166 -28.107 5.557 0.169 0.334 HAB2 V02 46 V02 HAL HAL H 0 1 N N N 14.229 31.385 -29.125 -1.830 1.205 1.107 HAL V02 47 V02 HAM HAM H 0 1 N N N 12.682 32.494 -25.346 -0.376 1.016 -2.897 HAM V02 48 V02 HAD HAD H 0 1 N N N 10.262 30.326 -28.084 -4.180 2.771 -2.101 HAD V02 49 V02 HAC HAC H 0 1 N N N 11.208 29.827 -29.975 -3.984 3.274 0.847 HAC V02 50 V02 HAG HAG H 0 1 N N N 10.557 31.423 -25.911 -2.426 2.118 -3.699 HAG V02 51 # 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 V02 CAA CAU SING N N 1 V02 CAU CAV SING N N 2 V02 CAV CAQ DOUB Y N 3 V02 CAV CAK SING Y N 4 V02 CAQ CAY SING Y N 5 V02 CAK CAJ DOUB Y N 6 V02 CAJ CAP SING Y N 7 V02 CAP CAY DOUB Y N 8 V02 CAY CAZ SING N N 9 V02 CAZ CAX SING N N 10 V02 CAZ SAT SING N N 11 V02 CAZ CAW SING N N 12 V02 CAX CAN DOUB Y N 13 V02 CAX CAO SING Y N 14 V02 CAN CAH SING Y N 15 V02 CAH CAE DOUB Y N 16 V02 CAE CAI SING Y N 17 V02 CAI CAO DOUB Y N 18 V02 SAT CAS SING N N 19 V02 CAS CAR SING N N 20 V02 CAR NAB SING N N 21 V02 CAW CAL SING Y N 22 V02 CAW CAM DOUB Y N 23 V02 CAL CAF DOUB Y N 24 V02 CAF CAD SING Y N 25 V02 CAF OAC SING N N 26 V02 CAD CAG DOUB Y N 27 V02 CAG CAM SING Y N 28 V02 CAA HAA1 SING N N 29 V02 CAA HAA2 SING N N 30 V02 CAA HAA3 SING N N 31 V02 CAU HAU1 SING N N 32 V02 CAU HAU2 SING N N 33 V02 CAQ HAQ SING N N 34 V02 CAK HAK SING N N 35 V02 CAJ HAJ SING N N 36 V02 CAP HAP SING N N 37 V02 CAN HAN SING N N 38 V02 CAO HAO SING N N 39 V02 CAH HAH SING N N 40 V02 CAE HAE SING N N 41 V02 CAI HAI SING N N 42 V02 CAS HAS1 SING N N 43 V02 CAS HAS2 SING N N 44 V02 CAR HAR1 SING N N 45 V02 CAR HAR2 SING N N 46 V02 NAB HAB1 SING N N 47 V02 NAB HAB2 SING N N 48 V02 CAL HAL SING N N 49 V02 CAM HAM SING N N 50 V02 CAD HAD SING N N 51 V02 OAC HAC SING N N 52 V02 CAG HAG SING N N 53 # 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 V02 SMILES ACDLabs 12.01 "S(C(c1cc(O)ccc1)(c2ccccc2)c3cccc(c3)CC)CCN" V02 InChI InChI 1.03 "InChI=1S/C23H25NOS/c1-2-18-8-6-11-20(16-18)23(26-15-14-24,19-9-4-3-5-10-19)21-12-7-13-22(25)17-21/h3-13,16-17,25H,2,14-15,24H2,1H3/t23-/m1/s1" V02 InChIKey InChI 1.03 LKEJFEOGGYEWTI-HSZRJFAPSA-N V02 SMILES_CANONICAL CACTVS 3.385 "CCc1cccc(c1)[C@](SCCN)(c2ccccc2)c3cccc(O)c3" V02 SMILES CACTVS 3.385 "CCc1cccc(c1)[C](SCCN)(c2ccccc2)c3cccc(O)c3" V02 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCc1cccc(c1)[C@](c2ccccc2)(c3cccc(c3)O)SCCN" V02 SMILES "OpenEye OEToolkits" 1.9.2 "CCc1cccc(c1)C(c2ccccc2)(c3cccc(c3)O)SCCN" # 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 V02 "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(R)-[(2-aminoethyl)sulfanyl](3-ethylphenyl)phenylmethyl]phenol" V02 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[(R)-2-azanylethylsulfanyl-(3-ethylphenyl)-phenyl-methyl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site V02 "Create component" 2012-09-22 EBI V02 "Initial release" 2013-05-15 RCSB V02 "Modify descriptor" 2014-09-05 RCSB #