data_0F9 # _chem_comp.id 0F9 _chem_comp.name "4-chloro-2-(1H-pyrazol-3-yl)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 Cl N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-04 _chem_comp.pdbx_modified_date 2012-03-16 _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 194.618 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0F9 _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 3VBT _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 0F9 CAC CAC C 0 1 Y N N -18.500 -35.901 2.047 -2.008 1.669 0.011 CAC 0F9 1 0F9 CAD CAD C 0 1 Y N N -17.620 -34.958 2.490 -3.357 1.727 0.005 CAD 0F9 2 0F9 NAE NAE N 0 1 Y N N -16.848 -34.557 1.457 -3.829 0.462 -0.010 NAE 0F9 3 0F9 NAF NAF N 0 1 Y N N -17.327 -35.277 0.284 -2.734 -0.412 -0.013 NAF 0F9 4 0F9 CAB CAB C 0 1 Y N N -18.304 -36.090 0.712 -1.634 0.311 -0.007 CAB 0F9 5 0F9 CAA CAA C 0 1 Y N N -18.962 -36.975 -0.092 -0.246 -0.212 -0.008 CAA 0F9 6 0F9 CAK CAK C 0 1 Y N N -19.938 -37.810 0.436 0.834 0.668 -0.001 CAK 0F9 7 0F9 CAJ CAJ C 0 1 Y N N -20.623 -38.726 -0.346 2.124 0.176 -0.002 CAJ 0F9 8 0F9 CL1 CL1 CL 0 0 N N N -21.786 -39.780 0.439 3.469 1.273 0.007 CL1 0F9 9 0F9 CAI CAI C 0 1 Y N N -20.363 -38.860 -1.691 2.349 -1.191 -0.010 CAI 0F9 10 0F9 CAH CAH C 0 1 Y N N -19.387 -38.008 -2.212 1.284 -2.072 -0.018 CAH 0F9 11 0F9 CAG CAG C 0 1 Y N N -18.680 -37.105 -1.440 -0.015 -1.591 -0.011 CAG 0F9 12 0F9 OAM OAM O 0 1 N N N -17.718 -36.235 -1.977 -1.063 -2.457 -0.019 OAM 0F9 13 0F9 H1 H1 H 0 1 N N N -19.232 -36.413 2.654 -1.335 2.514 0.022 H1 0F9 14 0F9 H2 H2 H 0 1 N N N -17.552 -34.591 3.503 -3.954 2.627 0.012 H2 0F9 15 0F9 H3 H3 H 0 1 N N N -16.097 -33.897 1.490 -4.764 0.203 -0.017 H3 0F9 16 0F9 H4 H4 H 0 1 N N N -20.170 -37.743 1.489 0.662 1.734 0.006 H4 0F9 17 0F9 H5 H5 H 0 1 N N N -20.882 -39.580 -2.306 3.360 -1.570 -0.011 H5 0F9 18 0F9 H6 H6 H 0 1 N N N -19.174 -38.057 -3.270 1.465 -3.137 -0.025 H6 0F9 19 0F9 H7 H7 H 0 1 N N N -17.351 -35.700 -1.283 -1.364 -2.717 0.863 H7 0F9 20 # 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 0F9 CAH CAI DOUB Y N 1 0F9 CAH CAG SING Y N 2 0F9 OAM CAG SING N N 3 0F9 CAI CAJ SING Y N 4 0F9 CAG CAA DOUB Y N 5 0F9 CAJ CAK DOUB Y N 6 0F9 CAJ CL1 SING N N 7 0F9 CAA CAK SING Y N 8 0F9 CAA CAB SING N N 9 0F9 NAF CAB DOUB Y N 10 0F9 NAF NAE SING Y N 11 0F9 CAB CAC SING Y N 12 0F9 NAE CAD SING Y N 13 0F9 CAC CAD DOUB Y N 14 0F9 CAC H1 SING N N 15 0F9 CAD H2 SING N N 16 0F9 NAE H3 SING N N 17 0F9 CAK H4 SING N N 18 0F9 CAI H5 SING N N 19 0F9 CAH H6 SING N N 20 0F9 OAM H7 SING N N 21 # 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 0F9 SMILES ACDLabs 12.01 "Clc2ccc(O)c(c1nncc1)c2" 0F9 InChI InChI 1.03 "InChI=1S/C9H7ClN2O/c10-6-1-2-9(13)7(5-6)8-3-4-11-12-8/h1-5,13H,(H,11,12)" 0F9 InChIKey InChI 1.03 DMGLUMYOLOAXJY-UHFFFAOYSA-N 0F9 SMILES_CANONICAL CACTVS 3.370 "Oc1ccc(Cl)cc1c2cc[nH]n2" 0F9 SMILES CACTVS 3.370 "Oc1ccc(Cl)cc1c2cc[nH]n2" 0F9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)c2cc[nH]n2)O" 0F9 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)c2cc[nH]n2)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 0F9 "SYSTEMATIC NAME" ACDLabs 12.01 "4-chloro-2-(1H-pyrazol-3-yl)phenol" 0F9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-chloranyl-2-(1H-pyrazol-3-yl)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 0F9 "Create component" 2012-01-04 RCSB #