data_ZHA # _chem_comp.id ZHA _chem_comp.name "~{N}-(5-oxidanylidene-7,8-dihydro-6~{H}-naphthalen-2-yl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-23 _chem_comp.pdbx_modified_date 2017-05-26 _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 203.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZHA _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 5MXK _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 ZHA C13 C1 C 0 1 N N N 127.561 26.535 5.006 -3.759 -0.113 -0.529 C13 ZHA 1 ZHA C01 C2 C 0 1 Y N N 130.252 26.720 2.181 -0.327 1.425 0.224 C01 ZHA 2 ZHA C02 C3 C 0 1 Y N N 129.640 26.826 3.444 -1.337 0.473 0.043 C02 ZHA 3 ZHA C03 C4 C 0 1 Y N N 130.420 27.251 4.532 -1.019 -0.887 -0.024 C03 ZHA 4 ZHA C04 C5 C 0 1 Y N N 131.781 27.562 4.379 0.299 -1.278 0.095 C04 ZHA 5 ZHA C05 C6 C 0 1 Y N N 132.397 27.443 3.123 1.297 -0.326 0.275 C05 ZHA 6 ZHA C06 C7 C 0 1 Y N N 131.614 27.028 2.020 0.975 1.027 0.338 C06 ZHA 7 ZHA N07 N1 N 0 1 N N N 133.809 27.807 3.018 2.625 -0.729 0.393 N07 ZHA 8 ZHA C08 C8 C 0 1 N N N 134.653 27.843 1.829 3.609 0.036 -0.120 C08 ZHA 9 ZHA C09 C9 C 0 1 N N N 136.096 28.303 2.011 5.036 -0.447 -0.084 C09 ZHA 10 ZHA O10 O1 O 0 1 N N N 134.266 27.525 0.748 3.346 1.114 -0.611 O10 ZHA 11 ZHA C11 C10 C 0 1 N N N 129.734 27.360 5.951 -2.079 -1.936 -0.225 C11 ZHA 12 ZHA C12 C11 C 0 1 N N N 128.579 26.355 6.093 -3.451 -1.425 0.206 C12 ZHA 13 ZHA C14 C12 C 0 1 N N N 128.155 26.504 3.656 -2.739 0.910 -0.074 C14 ZHA 14 ZHA O15 O2 O 0 1 N N N 127.449 26.246 2.744 -3.064 2.050 0.184 O15 ZHA 15 ZHA H1 H1 H 0 1 N N N 127.062 27.505 5.148 -3.679 -0.263 -1.605 H1 ZHA 16 ZHA H2 H2 H 0 1 N N N 126.819 25.727 5.082 -4.763 0.227 -0.275 H2 ZHA 17 ZHA H3 H3 H 0 1 N N N 129.671 26.400 1.329 -0.577 2.475 0.275 H3 ZHA 18 ZHA H4 H4 H 0 1 N N N 132.356 27.894 5.231 0.556 -2.326 0.048 H4 ZHA 19 ZHA H5 H5 H 0 1 N N N 132.068 26.947 1.043 1.754 1.761 0.477 H5 ZHA 20 ZHA H6 H6 H 0 1 N N N 134.255 28.066 3.875 2.842 -1.559 0.844 H6 ZHA 21 ZHA H7 H7 H 0 1 N N N 136.616 28.274 1.042 5.251 -1.012 -0.991 H7 ZHA 22 ZHA H8 H8 H 0 1 N N N 136.106 29.331 2.401 5.708 0.409 -0.022 H8 ZHA 23 ZHA H9 H9 H 0 1 N N N 136.607 27.636 2.721 5.181 -1.087 0.786 H9 ZHA 24 ZHA H10 H10 H 0 1 N N N 130.485 27.155 6.728 -2.114 -2.210 -1.279 H10 ZHA 25 ZHA H11 H11 H 0 1 N N N 129.340 28.379 6.081 -1.825 -2.817 0.364 H11 ZHA 26 ZHA H12 H12 H 0 1 N N N 128.092 26.505 7.068 -3.453 -1.248 1.281 H12 ZHA 27 ZHA H13 H13 H 0 1 N N N 128.984 25.334 6.038 -4.210 -2.167 -0.043 H13 ZHA 28 # 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 ZHA O10 C08 DOUB N N 1 ZHA C08 C09 SING N N 2 ZHA C08 N07 SING N N 3 ZHA C06 C01 DOUB Y N 4 ZHA C06 C05 SING Y N 5 ZHA C01 C02 SING Y N 6 ZHA O15 C14 DOUB N N 7 ZHA N07 C05 SING N N 8 ZHA C05 C04 DOUB Y N 9 ZHA C02 C14 SING N N 10 ZHA C02 C03 DOUB Y N 11 ZHA C14 C13 SING N N 12 ZHA C04 C03 SING Y N 13 ZHA C03 C11 SING N N 14 ZHA C13 C12 SING N N 15 ZHA C11 C12 SING N N 16 ZHA C13 H1 SING N N 17 ZHA C13 H2 SING N N 18 ZHA C01 H3 SING N N 19 ZHA C04 H4 SING N N 20 ZHA C06 H5 SING N N 21 ZHA N07 H6 SING N N 22 ZHA C09 H7 SING N N 23 ZHA C09 H8 SING N N 24 ZHA C09 H9 SING N N 25 ZHA C11 H10 SING N N 26 ZHA C11 H11 SING N N 27 ZHA C12 H12 SING N N 28 ZHA C12 H13 SING N N 29 # 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 ZHA InChI InChI 1.03 "InChI=1S/C12H13NO2/c1-8(14)13-10-5-6-11-9(7-10)3-2-4-12(11)15/h5-7H,2-4H2,1H3,(H,13,14)" ZHA InChIKey InChI 1.03 WEBCZGJWXXPNHB-UHFFFAOYSA-N ZHA SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1ccc2C(=O)CCCc2c1" ZHA SMILES CACTVS 3.385 "CC(=O)Nc1ccc2C(=O)CCCc2c1" ZHA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1ccc2c(c1)CCCC2=O" ZHA SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1ccc2c(c1)CCCC2=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 ZHA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(5-oxidanylidene-7,8-dihydro-6~{H}-naphthalen-2-yl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZHA "Create component" 2017-01-23 EBI ZHA "Initial release" 2017-05-31 RCSB #