data_SHV # _chem_comp.id SHV _chem_comp.name "HEPTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H14 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-04-19 _chem_comp.pdbx_modified_date 2014-05-02 _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 130.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SHV _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 1PO8 _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 SHV C1 C1 C 0 1 N N N -0.522 26.584 2.884 -2.734 0.074 -0.001 C1 SHV 1 SHV O1 O1 O 0 1 N Y N -1.584 25.980 3.492 -3.925 -0.545 -0.000 O1 SHV 2 SHV O2 O2 O 0 1 N N N 0.229 27.561 3.559 -2.680 1.281 0.001 O2 SHV 3 SHV C2 C2 C 0 1 N N N 0.108 26.521 1.528 -1.464 -0.737 0.000 C2 SHV 4 SHV C3 C3 C 0 1 N N N -0.842 27.336 0.677 -0.258 0.204 -0.001 C3 SHV 5 SHV C4 C4 C 0 1 N N N -0.244 27.444 -0.696 1.032 -0.620 0.001 C4 SHV 6 SHV C5 C5 C 0 1 N N N -0.847 28.183 -1.866 2.238 0.322 -0.001 C5 SHV 7 SHV C6 C6 C 0 1 N N N -1.741 28.361 -3.074 3.527 -0.502 0.001 C6 SHV 8 SHV C7 C7 C 0 1 N N N -2.906 29.235 -2.662 4.734 0.439 -0.001 C7 SHV 9 SHV HO1 HO1 H 0 1 N Y N -1.687 26.329 4.370 -4.712 0.018 0.002 HO1 SHV 10 SHV H21 H21 H 0 1 N N N 1.113 26.967 1.537 -1.435 -1.364 0.892 H21 SHV 11 SHV H22 H22 H 0 1 N N N 0.171 25.483 1.168 -1.434 -1.368 -0.888 H22 SHV 12 SHV H31 H31 H 0 1 N N N -1.820 26.835 0.622 -0.287 0.831 -0.892 H31 SHV 13 SHV H32 H32 H 0 1 N N N -0.968 28.339 1.111 -0.288 0.834 0.888 H32 SHV 14 SHV H41 H41 H 0 1 N N N 0.746 27.899 -0.545 1.061 -1.247 0.892 H41 SHV 15 SHV H42 H42 H 0 1 N N N -0.122 26.407 -1.041 1.061 -1.250 -0.888 H42 SHV 16 SHV H51 H51 H 0 1 N N N -1.214 29.052 -1.300 2.208 0.949 -0.892 H51 SHV 17 SHV H52 H52 H 0 1 N N N 0.100 28.442 -2.362 2.208 0.952 0.888 H52 SHV 18 SHV H61 H61 H 0 1 N N N -1.180 28.844 -3.887 3.557 -1.129 0.892 H61 SHV 19 SHV H62 H62 H 0 1 N N N -2.110 27.382 -3.414 3.557 -1.132 -0.888 H62 SHV 20 SHV H71 H71 H 0 1 N N N -3.576 29.383 -3.522 5.652 -0.147 0.001 H71 SHV 21 SHV H72 H72 H 0 1 N N N -3.459 28.747 -1.846 4.704 1.066 -0.892 H72 SHV 22 SHV H73 H73 H 0 1 N N N -2.529 30.210 -2.319 4.704 1.070 0.888 H73 SHV 23 # 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 SHV C1 O1 SING N N 1 SHV C1 O2 DOUB N N 2 SHV C1 C2 SING N N 3 SHV O1 HO1 SING N N 4 SHV C2 C3 SING N N 5 SHV C2 H21 SING N N 6 SHV C2 H22 SING N N 7 SHV C3 C4 SING N N 8 SHV C3 H31 SING N N 9 SHV C3 H32 SING N N 10 SHV C4 C5 SING N N 11 SHV C4 H41 SING N N 12 SHV C4 H42 SING N N 13 SHV C5 C6 SING N N 14 SHV C5 H51 SING N N 15 SHV C5 H52 SING N N 16 SHV C6 C7 SING N N 17 SHV C6 H61 SING N N 18 SHV C6 H62 SING N N 19 SHV C7 H71 SING N N 20 SHV C7 H72 SING N N 21 SHV C7 H73 SING N N 22 # 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 SHV SMILES ACDLabs 12.01 "O=C(O)CCCCCC" SHV InChI InChI 1.03 "InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)" SHV InChIKey InChI 1.03 MNWFXJYAOYHMED-UHFFFAOYSA-N SHV SMILES_CANONICAL CACTVS 3.385 "CCCCCCC(O)=O" SHV SMILES CACTVS 3.385 "CCCCCCC(O)=O" SHV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCC(=O)O" SHV SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCC(=O)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 SHV "SYSTEMATIC NAME" ACDLabs 12.01 "heptanoic acid" SHV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "heptanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SHV "Create component" 2004-04-19 RCSB SHV "Modify descriptor" 2011-06-04 RCSB SHV "Modify leaving atom flag" 2014-05-02 RCSB #