data_9RL # _chem_comp.id 9RL _chem_comp.name "(2R,3S)-4-(4-chlorophenyl)-2-phenyl-3-(1H-1,2,4-triazol-1-yl)butan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 Cl N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-04 _chem_comp.pdbx_modified_date 2019-06-07 _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 327.808 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9RL _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 6A17 _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 9RL C10 C1 C 0 1 N N N 20.442 -20.496 -24.428 0.487 1.264 -1.168 C10 9RL 1 9RL C12 C2 C 0 1 Y N N 18.677 -22.290 -24.631 2.450 -0.282 -1.024 C12 9RL 2 9RL C13 C3 C 0 1 Y N N 17.569 -22.970 -24.151 3.688 -0.628 -0.517 C13 9RL 3 9RL C15 C4 C 0 1 Y N N 17.544 -21.562 -22.206 3.702 1.368 0.809 C15 9RL 4 9RL C16 C5 C 0 1 Y N N 18.652 -20.883 -22.686 2.464 1.713 0.301 C16 9RL 5 9RL C19 C6 C 0 1 Y N N 21.829 -21.105 -21.980 -0.270 -1.536 -1.413 C19 9RL 6 9RL C01 C7 C 0 1 N N N 24.223 -21.233 -24.459 -2.189 0.716 -2.213 C01 9RL 7 9RL C02 C8 C 0 1 N N R 22.928 -20.551 -24.897 -1.977 1.165 -0.766 C02 9RL 8 9RL C03 C9 C 0 1 Y N N 22.846 -20.519 -26.417 -3.058 0.580 0.105 C03 9RL 9 9RL C04 C10 C 0 1 Y N N 22.283 -19.422 -27.047 -3.463 -0.729 -0.081 C04 9RL 10 9RL C05 C11 C 0 1 Y N N 22.199 -19.392 -28.429 -4.456 -1.265 0.718 C05 9RL 11 9RL C06 C12 C 0 1 Y N N 22.673 -20.461 -29.173 -5.044 -0.493 1.702 C06 9RL 12 9RL C07 C13 C 0 1 Y N N 23.232 -21.562 -28.540 -4.639 0.815 1.888 C07 9RL 13 9RL C08 C14 C 0 1 Y N N 23.316 -21.592 -27.158 -3.642 1.350 1.094 C08 9RL 14 9RL C09 C15 C 0 1 N N S 21.718 -21.339 -24.404 -0.610 0.680 -0.277 C09 9RL 15 9RL C11 C16 C 0 1 Y N N 19.220 -21.247 -23.898 1.837 0.888 -0.615 C11 9RL 16 9RL C14 C17 C 0 1 Y N N 17.002 -22.606 -22.938 4.315 0.197 0.400 C14 9RL 17 9RL C21 C18 C 0 1 Y N N 22.420 -23.118 -21.417 -0.654 -2.882 0.233 C21 9RL 18 9RL N18 N1 N 0 1 Y N N 21.950 -21.823 -23.061 -0.561 -0.783 -0.338 N18 9RL 19 9RL N20 N2 N 0 1 Y N N 22.118 -21.899 -20.950 -0.332 -2.793 -1.057 N20 9RL 20 9RL N22 N3 N 0 1 Y N N 22.315 -23.070 -22.730 -0.809 -1.678 0.716 N22 9RL 21 9RL O23 O1 O 0 1 N N N 22.890 -19.249 -24.390 -2.029 2.591 -0.697 O23 9RL 22 9RL CL1 CL1 CL 0 0 N N N 15.573 -23.481 -22.320 5.870 -0.237 1.038 CL17 9RL 23 9RL H1 H1 H 0 1 N N N 20.601 -19.602 -23.807 0.385 0.867 -2.178 H1 9RL 24 9RL H2 H2 H 0 1 N N N 20.243 -20.191 -25.466 0.395 2.350 -1.194 H2 9RL 25 9RL H3 H3 H 0 1 N N N 19.117 -22.573 -25.576 1.962 -0.924 -1.743 H3 9RL 26 9RL H4 H4 H 0 1 N N N 17.146 -23.784 -24.721 4.166 -1.543 -0.836 H4 9RL 27 9RL H5 H5 H 0 1 N N N 17.103 -21.278 -21.262 4.191 2.013 1.524 H5 9RL 28 9RL H6 H6 H 0 1 N N N 19.074 -20.069 -22.116 1.985 2.627 0.620 H6 9RL 29 9RL H7 H7 H 0 1 N N N 21.548 -20.064 -21.929 -0.032 -1.167 -2.399 H7 9RL 30 9RL H8 H8 H 0 1 N N N 24.275 -21.252 -23.360 -2.149 -0.372 -2.266 H8 9RL 31 9RL H9 H9 H 0 1 N N N 24.244 -22.263 -24.845 -3.162 1.062 -2.562 H9 9RL 32 9RL H10 H10 H 0 1 N N N 25.084 -20.675 -24.857 -1.406 1.140 -2.843 H10 9RL 33 9RL H11 H11 H 0 1 N N N 21.911 -18.593 -26.463 -3.004 -1.332 -0.850 H11 9RL 34 9RL H12 H12 H 0 1 N N N 21.765 -18.537 -28.926 -4.773 -2.287 0.572 H12 9RL 35 9RL H13 H13 H 0 1 N N N 22.607 -20.437 -30.251 -5.823 -0.911 2.323 H13 9RL 36 9RL H14 H14 H 0 1 N N N 23.600 -22.393 -29.123 -5.098 1.419 2.658 H14 9RL 37 9RL H15 H15 H 0 1 N N N 23.746 -22.448 -26.660 -3.325 2.372 1.239 H15 9RL 38 9RL H16 H16 H 0 1 N N N 21.572 -22.197 -25.076 -0.456 1.006 0.751 H16 9RL 39 9RL H17 H17 H 0 1 N N N 22.698 -23.979 -20.828 -0.773 -3.801 0.788 H17 9RL 40 9RL H18 H18 H 0 1 N N N 22.942 -19.276 -23.442 -1.901 2.947 0.194 H18 9RL 41 # # 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 9RL C06 C07 SING Y N 1 9RL C06 C05 DOUB Y N 2 9RL C07 C08 DOUB Y N 3 9RL C05 C04 SING Y N 4 9RL C08 C03 SING Y N 5 9RL C04 C03 DOUB Y N 6 9RL C03 C02 SING N N 7 9RL C02 C01 SING N N 8 9RL C02 C09 SING N N 9 9RL C02 O23 SING N N 10 9RL C12 C13 SING Y N 11 9RL C12 C11 DOUB Y N 12 9RL C10 C09 SING N N 13 9RL C10 C11 SING N N 14 9RL C09 N18 SING N N 15 9RL C13 C14 DOUB Y N 16 9RL C11 C16 SING Y N 17 9RL N18 N22 SING Y N 18 9RL N18 C19 SING Y N 19 9RL C14 CL1 SING N N 20 9RL C14 C15 SING Y N 21 9RL N22 C21 DOUB Y N 22 9RL C16 C15 DOUB Y N 23 9RL C19 N20 DOUB Y N 24 9RL C21 N20 SING Y N 25 9RL C10 H1 SING N N 26 9RL C10 H2 SING N N 27 9RL C12 H3 SING N N 28 9RL C13 H4 SING N N 29 9RL C15 H5 SING N N 30 9RL C16 H6 SING N N 31 9RL C19 H7 SING N N 32 9RL C01 H8 SING N N 33 9RL C01 H9 SING N N 34 9RL C01 H10 SING N N 35 9RL C04 H11 SING N N 36 9RL C05 H12 SING N N 37 9RL C06 H13 SING N N 38 9RL C07 H14 SING N N 39 9RL C08 H15 SING N N 40 9RL C09 H16 SING N N 41 9RL C21 H17 SING N N 42 9RL O23 H18 SING N N 43 # # 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 9RL SMILES ACDLabs 12.01 "C(C(C(C)(O)c1ccccc1)n2cncn2)c3ccc(cc3)Cl" 9RL InChI InChI 1.03 "InChI=1S/C18H18ClN3O/c1-18(23,15-5-3-2-4-6-15)17(22-13-20-12-21-22)11-14-7-9-16(19)10-8-14/h2-10,12-13,17,23H,11H2,1H3/t17-,18+/m0/s1" 9RL InChIKey InChI 1.03 YULDTPKHZNKFEY-ZWKOTPCHSA-N 9RL SMILES_CANONICAL CACTVS 3.385 "C[C@](O)([C@H](Cc1ccc(Cl)cc1)n2cncn2)c3ccccc3" 9RL SMILES CACTVS 3.385 "C[C](O)([CH](Cc1ccc(Cl)cc1)n2cncn2)c3ccccc3" 9RL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@](c1ccccc1)([C@H](Cc2ccc(cc2)Cl)n3cncn3)O" 9RL SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1ccccc1)(C(Cc2ccc(cc2)Cl)n3cncn3)O" # # 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 9RL "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3S)-4-(4-chlorophenyl)-2-phenyl-3-(1H-1,2,4-triazol-1-yl)butan-2-ol" 9RL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{S})-4-(4-chlorophenyl)-2-phenyl-3-(1,2,4-triazol-1-yl)butan-2-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9RL "Create component" 2018-07-04 PDBJ 9RL "Initial release" 2019-06-12 RCSB ##