data_GZP # _chem_comp.id GZP _chem_comp.name "1-(3-PHENYL-1H-PYRAZOL-5-YL)CYCLOPENTANOL" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-08 _chem_comp.pdbx_modified_date 2015-05-08 _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 228.290 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GZP _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 5ALQ _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 GZP C1 C1 C 0 1 Y N N 13.628 13.249 19.567 -5.201 0.590 0.138 C1 GZP 1 GZP C2 C2 C 0 1 Y N N 14.524 12.314 20.044 -4.818 -0.738 0.201 C2 GZP 2 GZP C6 C6 C 0 1 Y N N 13.565 13.518 18.215 -4.248 1.586 0.017 C6 GZP 3 GZP C3 C3 C 0 1 Y N N 15.354 11.650 19.165 -3.482 -1.077 0.143 C3 GZP 4 GZP C5 C5 C 0 1 Y N N 14.397 12.855 17.337 -2.909 1.260 -0.042 C5 GZP 5 GZP C8 C8 C 0 1 Y N N 16.776 11.669 15.712 -0.035 0.435 -0.160 C8 GZP 6 GZP C4 C4 C 0 1 Y N N 15.291 11.915 17.809 -2.516 -0.078 0.021 C4 GZP 7 GZP C7 C7 C 0 1 Y N N 16.179 11.217 16.916 -1.082 -0.435 -0.041 C7 GZP 8 GZP C9 C9 C 0 1 Y N N 17.595 10.666 15.264 1.142 -0.312 -0.182 C9 GZP 9 GZP C14 C14 C 0 1 N N N 18.954 10.197 11.792 4.879 -0.230 0.078 C14 GZP 10 GZP C15 C15 C 0 1 N N N 19.671 9.105 12.552 4.423 0.684 1.234 C15 GZP 11 GZP C13 C13 C 0 1 N N N 17.951 10.815 12.742 3.572 -0.899 -0.415 C13 GZP 12 GZP C16 C16 C 0 1 N N N 19.278 9.251 14.002 2.934 0.987 0.994 C16 GZP 13 GZP C12 C12 C 0 1 N N N 18.519 10.555 14.111 2.537 0.247 -0.300 C12 GZP 14 GZP N11 N11 N 0 1 Y N N 16.615 9.995 17.216 -0.560 -1.693 0.009 N11 GZP 15 GZP N10 N10 N 0 1 Y N N 17.454 9.699 16.213 0.834 -1.580 -0.081 N10 GZP 16 GZP O17 O17 O 0 1 N N N 19.451 11.585 14.373 2.630 1.120 -1.428 O17 GZP 17 GZP H1 H1 H 0 1 N N N 12.976 13.770 20.252 -6.248 0.851 0.180 H1 GZP 18 GZP H2 H2 H 0 1 N N N 14.575 12.103 21.102 -5.567 -1.510 0.295 H2 GZP 19 GZP H6 H6 H 0 1 N N N 12.863 14.249 17.843 -4.553 2.621 -0.031 H6 GZP 20 GZP H3 H3 H 0 1 N N N 16.057 10.919 19.538 -3.185 -2.114 0.192 H3 GZP 21 GZP H5 H5 H 0 1 N N N 14.349 13.071 16.280 -2.166 2.037 -0.138 H5 GZP 22 GZP H8 H8 H 0 1 N N N 16.615 12.625 15.237 -0.107 1.511 -0.229 H8 GZP 23 GZP H11 H11 H 0 1 N N N 16.373 9.430 18.005 -1.063 -2.518 0.092 H11 GZP 24 GZP H141 H141 H 0 0 N N N 19.674 10.958 11.456 5.330 0.360 -0.720 H141 GZP 25 GZP H142 H142 H 0 0 N N N 18.436 9.772 10.920 5.580 -0.982 0.440 H142 GZP 26 GZP H151 H151 H 0 0 N N N 19.366 8.118 12.175 4.550 0.171 2.188 H151 GZP 27 GZP H152 H152 H 0 0 N N N 20.759 9.219 12.442 4.998 1.610 1.228 H152 GZP 28 GZP H131 H131 H 0 0 N N N 17.857 11.896 12.559 3.673 -1.227 -1.450 H131 GZP 29 GZP H132 H132 H 0 0 N N N 16.966 10.337 12.632 3.298 -1.734 0.230 H132 GZP 30 GZP H161 H161 H 0 0 N N N 18.637 8.411 14.309 2.338 0.622 1.830 H161 GZP 31 GZP H162 H162 H 0 0 N N N 20.175 9.279 14.638 2.786 2.060 0.870 H162 GZP 32 GZP H17 H17 H 0 1 N N N 20.103 11.606 13.683 2.023 1.872 -1.394 H17 GZP 33 # 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 GZP C1 C2 SING Y N 1 GZP C1 C6 DOUB Y N 2 GZP C2 C3 DOUB Y N 3 GZP C6 C5 SING Y N 4 GZP C3 C4 SING Y N 5 GZP C5 C4 DOUB Y N 6 GZP C8 C7 DOUB Y N 7 GZP C8 C9 SING Y N 8 GZP C4 C7 SING N N 9 GZP C7 N11 SING Y N 10 GZP C9 C12 SING N N 11 GZP C9 N10 DOUB Y N 12 GZP C14 C15 SING N N 13 GZP C14 C13 SING N N 14 GZP C15 C16 SING N N 15 GZP C13 C12 SING N N 16 GZP C16 C12 SING N N 17 GZP C12 O17 SING N N 18 GZP N11 N10 SING Y N 19 GZP C1 H1 SING N N 20 GZP C2 H2 SING N N 21 GZP C6 H6 SING N N 22 GZP C3 H3 SING N N 23 GZP C5 H5 SING N N 24 GZP C8 H8 SING N N 25 GZP N11 H11 SING N N 26 GZP C14 H141 SING N N 27 GZP C14 H142 SING N N 28 GZP C15 H151 SING N N 29 GZP C15 H152 SING N N 30 GZP C13 H131 SING N N 31 GZP C13 H132 SING N N 32 GZP C16 H161 SING N N 33 GZP C16 H162 SING N N 34 GZP O17 H17 SING N N 35 # 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 GZP InChI InChI 1.03 "InChI=1S/C14H16N2O/c17-14(8-4-5-9-14)13-10-12(15-16-13)11-6-2-1-3-7-11/h1-3,6-7,10,17H,4-5,8-9H2,(H,15,16)" GZP InChIKey InChI 1.03 GKHXBOMLCZWNOE-UHFFFAOYSA-N GZP SMILES_CANONICAL CACTVS 3.385 "OC1(CCCC1)c2cc([nH]n2)c3ccccc3" GZP SMILES CACTVS 3.385 "OC1(CCCC1)c2cc([nH]n2)c3ccccc3" GZP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2cc(n[nH]2)C3(CCCC3)O" GZP SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2cc(n[nH]2)C3(CCCC3)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 GZP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(5-phenyl-1H-pyrazol-3-yl)cyclopentan-1-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 GZP "Create component" 2015-03-08 EBI GZP "Initial release" 2015-05-13 RCSB #