data_HM3 # _chem_comp.id HM3 _chem_comp.name "(4-chloropyridin-2-yl)methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6 Cl N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 4-chloro-2-hydroxymethylpyridine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-14 _chem_comp.pdbx_modified_date 2020-06-17 _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 143.571 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HM3 _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 3RHY _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 HM3 C1 C1 C 0 1 N N N -9.803 3.899 -2.641 2.682 0.300 0.000 C1 HM3 1 HM3 N1 N1 N 0 1 Y N N -9.485 1.480 -3.102 1.162 -1.614 0.000 N1 HM3 2 HM3 C2 C2 C 0 1 Y N N -9.558 2.726 -3.593 1.301 -0.303 0.000 C2 HM3 3 HM3 C3 C3 C 0 1 Y N N -9.407 2.958 -4.955 0.194 0.525 -0.000 C3 HM3 4 HM3 C4 C4 C 0 1 Y N N -9.179 1.884 -5.808 -1.073 -0.040 -0.000 C4 HM3 5 HM3 C5 C5 C 0 1 Y N N -9.110 0.610 -5.260 -1.179 -1.424 -0.000 C5 HM3 6 HM3 C6 C6 C 0 1 Y N N -9.270 0.441 -3.888 -0.027 -2.187 -0.000 C6 HM3 7 HM3 O1 O1 O 0 1 N N N -9.123 3.696 -1.399 2.580 1.725 -0.000 O1 HM3 8 HM3 H3 H3 H 0 1 N N N -9.466 3.963 -5.347 0.315 1.599 0.000 H3 HM3 9 HM3 CL1 CL1 CL 0 0 N Y N -8.982 2.135 -7.549 -2.492 0.960 0.000 CL1 HM3 10 HM3 H4 H4 H 0 1 N N N -8.933 -0.245 -5.895 -2.149 -1.899 -0.000 H4 HM3 11 HM3 H5 H5 H 0 1 N N N -9.218 -0.550 -3.462 -0.100 -3.264 0.000 H5 HM3 12 HM3 H6 H6 H 0 1 N N N -9.287 4.434 -0.823 3.433 2.181 -0.000 H6 HM3 13 HM3 HOM HOM H 0 1 N N N -9.430 4.823 -3.107 3.220 -0.025 0.890 HOM HM3 14 HM3 H61 H61 H 0 1 N N N -10.883 3.985 -2.449 3.220 -0.026 -0.890 H61 HM3 15 # # 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 HM3 C1 C2 SING N N 1 HM3 C1 O1 SING N N 2 HM3 N1 C2 DOUB Y N 3 HM3 N1 C6 SING Y N 4 HM3 C2 C3 SING Y N 5 HM3 C3 C4 DOUB Y N 6 HM3 C3 H3 SING N N 7 HM3 C4 C5 SING Y N 8 HM3 C4 CL1 SING N N 9 HM3 C5 C6 DOUB Y N 10 HM3 C5 H4 SING N N 11 HM3 C6 H5 SING N N 12 HM3 O1 H6 SING N N 13 HM3 C1 HOM SING N N 14 HM3 C1 H61 SING N N 15 # # 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 HM3 SMILES ACDLabs 12.01 "Clc1ccnc(c1)CO" HM3 SMILES_CANONICAL CACTVS 3.370 "OCc1cc(Cl)ccn1" HM3 SMILES CACTVS 3.370 "OCc1cc(Cl)ccn1" HM3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cnc(cc1Cl)CO" HM3 SMILES "OpenEye OEToolkits" 1.7.0 "c1cnc(cc1Cl)CO" HM3 InChI InChI 1.03 "InChI=1S/C6H6ClNO/c7-5-1-2-8-6(3-5)4-9/h1-3,9H,4H2" HM3 InChIKey InChI 1.03 UEAIOHHGRGSGGJ-UHFFFAOYSA-N # # 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 HM3 "SYSTEMATIC NAME" ACDLabs 12.01 "(4-chloropyridin-2-yl)methanol" HM3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(4-chloropyridin-2-yl)methanol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HM3 "Create component" 2011-04-14 RCSB HM3 "Modify aromatic_flag" 2011-06-04 RCSB HM3 "Modify descriptor" 2011-06-04 RCSB HM3 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HM3 _pdbx_chem_comp_synonyms.name 4-chloro-2-hydroxymethylpyridine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##