data_D4V # _chem_comp.id D4V _chem_comp.name 3-methylpyridin-2-ol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H7 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(R)-N-[2-[1-(AMINOIMINOMETHYL)-3-PIPERIDINYL]-1-OXOETHYL]-4-(PHENYLETHYNYL)-L-PHENYLALANINE METHYL ESTER" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-18 _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 109.126 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D4V _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 6BB7 _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 D4V C4 C1 C 0 1 Y N N -3.939 28.578 54.553 1.842 0.650 -0.000 C4 D4V 1 D4V C5 C2 C 0 1 Y N N -1.678 27.766 54.946 -0.464 0.687 0.018 C5 D4V 2 D4V C3 C3 C 0 1 Y N N -4.342 27.274 54.133 1.860 -0.730 -0.014 C3 D4V 3 D4V C2 C4 C 0 1 Y N N -3.397 26.193 54.118 0.657 -1.424 -0.011 C2 D4V 4 D4V C1 C5 C 0 1 Y N N -2.092 26.402 54.519 -0.522 -0.701 0.005 C1 D4V 5 D4V O O1 O 0 1 N N N -0.389 28.017 55.324 -1.613 1.407 0.035 O D4V 6 D4V C C6 C 0 1 N N N -1.091 25.263 54.506 -1.852 -1.410 0.009 C D4V 7 D4V N N1 N 0 1 Y N N -2.578 28.806 54.953 0.701 1.312 0.015 N D4V 8 D4V H5 H1 H 0 1 N N N -4.653 29.388 54.570 2.775 1.195 0.002 H5 D4V 9 D4V H4 H2 H 0 1 N N N -5.362 27.100 53.825 2.798 -1.264 -0.027 H4 D4V 10 D4V H3 H3 H 0 1 N N N -3.708 25.212 53.792 0.643 -2.504 -0.022 H3 D4V 11 D4V H1 H4 H 0 1 N N N -0.593 25.223 53.526 -2.164 -1.590 1.038 H1 D4V 12 D4V H2 H5 H 0 1 N N N -0.339 25.427 55.292 -2.595 -0.790 -0.493 H2 D4V 13 D4V H H6 H 0 1 N N N -1.614 24.313 54.691 -1.759 -2.361 -0.514 H D4V 14 D4V H7 H7 H 0 1 N N N -0.298 28.935 55.551 -1.954 1.625 -0.843 H7 D4V 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 D4V C2 C3 SING Y N 1 D4V C2 C1 DOUB Y N 2 D4V C3 C4 DOUB Y N 3 D4V C C1 SING N N 4 D4V C1 C5 SING Y N 5 D4V C4 N SING Y N 6 D4V C5 N DOUB Y N 7 D4V C5 O SING N N 8 D4V C4 H5 SING N N 9 D4V C3 H4 SING N N 10 D4V C2 H3 SING N N 11 D4V C H1 SING N N 12 D4V C H2 SING N N 13 D4V C H SING N N 14 D4V O H7 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 D4V SMILES ACDLabs 12.01 "c1nc(O)c(cc1)C" D4V InChI InChI 1.03 "InChI=1S/C6H7NO/c1-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)" D4V InChIKey InChI 1.03 MVKDNXIKAWKCCS-UHFFFAOYSA-N D4V SMILES_CANONICAL CACTVS 3.385 Cc1cccnc1O D4V SMILES CACTVS 3.385 Cc1cccnc1O D4V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1cccnc1O D4V SMILES "OpenEye OEToolkits" 2.0.6 Cc1cccnc1O # # 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 D4V "SYSTEMATIC NAME" ACDLabs 12.01 3-methylpyridin-2-ol D4V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 3-methylpyridin-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 D4V "Create component" 2017-10-18 RCSB D4V "Initial release" 2018-10-17 RCSB D4V "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id D4V _pdbx_chem_comp_synonyms.name "(R)-N-[2-[1-(AMINOIMINOMETHYL)-3-PIPERIDINYL]-1-OXOETHYL]-4-(PHENYLETHYNYL)-L-PHENYLALANINE METHYL ESTER" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##