data_KAP # _chem_comp.id KAP _chem_comp.name "7-KETO-8-AMINOPELARGONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H17 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 187.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KAP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1QJ3 _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 KAP CA CA C 0 1 N N N -2.417 -1.851 42.613 0.739 0.201 -3.362 CA KAP 1 KAP C C C 0 1 N N N -3.174 -0.555 42.354 -0.081 -0.048 -4.601 C KAP 2 KAP OI1 OI1 O 0 1 N N N -2.670 0.574 42.556 0.477 0.080 -5.814 OI1 KAP 3 KAP OI2 OI2 O 0 1 N N N -4.341 -0.697 41.928 -1.243 -0.365 -4.502 OI2 KAP 4 KAP CB CB C 0 1 N N N -1.174 -1.568 43.440 -0.130 -0.012 -2.122 CB KAP 5 KAP CG CG C 0 1 N N N 0.080 -1.842 42.651 0.703 0.240 -0.865 CG KAP 6 KAP CD CD C 0 1 N N N 0.780 -0.594 42.132 -0.166 0.026 0.375 CD KAP 7 KAP CE CE C 0 1 N N N 2.246 -0.691 42.439 0.667 0.280 1.632 CE KAP 8 KAP CZ CZ C 0 1 N N N 3.190 -0.718 41.304 -0.189 0.069 2.854 CZ KAP 9 KAP CH CH C 0 1 N N S 2.970 -0.396 39.807 0.399 0.258 4.229 CH KAP 10 KAP CS CS C 0 1 N N N 2.166 0.877 39.622 0.979 -1.069 4.721 CS KAP 11 KAP O O O 0 1 N N N 4.377 -1.046 41.515 -1.347 -0.250 2.732 O KAP 12 KAP N N N 0 1 N N N 2.336 -1.513 39.117 -0.650 0.707 5.153 N KAP 13 KAP HA2 2HA H 0 1 N N N -3.064 -2.627 43.083 1.111 1.225 -3.373 HA2 KAP 14 KAP HA1 1HA H 0 1 N N N -2.176 -2.391 41.667 1.581 -0.490 -3.339 HA1 KAP 15 KAP HO1 HO1 H 0 1 N N N -3.142 1.382 42.394 -0.049 -0.079 -6.609 HO1 KAP 16 KAP HB2 2HB H 0 1 N N N -1.181 -0.531 43.849 -0.501 -1.037 -2.111 HB2 KAP 17 KAP HB1 1HB H 0 1 N N N -1.184 -2.132 44.401 -0.972 0.679 -2.145 HB1 KAP 18 KAP HG2 2HG H 0 1 N N N 0.786 -2.465 43.247 1.075 1.265 -0.875 HG2 KAP 19 KAP HG1 1HG H 0 1 N N N -0.133 -2.545 41.812 1.545 -0.451 -0.841 HG1 KAP 20 KAP HD2 2HD H 0 1 N N N 0.584 -0.417 41.048 -0.537 -0.997 0.386 HD2 KAP 21 KAP HD1 1HD H 0 1 N N N 0.324 0.343 42.528 -1.008 0.718 0.352 HD1 KAP 22 KAP HE2 2HE H 0 1 N N N 2.530 0.135 43.131 1.039 1.305 1.622 HE2 KAP 23 KAP HE1 1HE H 0 1 N N N 2.426 -1.581 43.086 1.509 -0.411 1.656 HE1 KAP 24 KAP HH HH H 0 1 N N N 3.974 -0.231 39.352 1.190 1.007 4.186 HH KAP 25 KAP HS3 3HS H 0 1 N N N 2.007 1.109 38.543 1.405 -0.932 5.716 HS3 KAP 26 KAP HS2 2HS H 0 1 N N N 1.199 0.832 40.175 0.188 -1.817 4.764 HS2 KAP 27 KAP HS1 1HS H 0 1 N N N 2.633 1.735 40.158 1.758 -1.402 4.035 HS1 KAP 28 KAP H1 1H H 0 1 N N N 2.190 -1.300 38.129 -1.357 -0.013 5.161 H1 KAP 29 KAP H2 2H H 0 1 N N N 1.467 -1.791 39.572 -0.239 0.719 6.075 H2 KAP 30 # 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 KAP CA C SING N N 1 KAP CA CB SING N N 2 KAP CA HA2 SING N N 3 KAP CA HA1 SING N N 4 KAP C OI1 SING N N 5 KAP C OI2 DOUB N N 6 KAP OI1 HO1 SING N N 7 KAP CB CG SING N N 8 KAP CB HB2 SING N N 9 KAP CB HB1 SING N N 10 KAP CG CD SING N N 11 KAP CG HG2 SING N N 12 KAP CG HG1 SING N N 13 KAP CD CE SING N N 14 KAP CD HD2 SING N N 15 KAP CD HD1 SING N N 16 KAP CE CZ SING N N 17 KAP CE HE2 SING N N 18 KAP CE HE1 SING N N 19 KAP CZ CH SING N N 20 KAP CZ O DOUB N N 21 KAP CH CS SING N N 22 KAP CH N SING N N 23 KAP CH HH SING N N 24 KAP CS HS3 SING N N 25 KAP CS HS2 SING N N 26 KAP CS HS1 SING N N 27 KAP N H1 SING N N 28 KAP N H2 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 KAP SMILES ACDLabs 10.04 "O=C(CCCCCC(=O)O)C(N)C" KAP SMILES_CANONICAL CACTVS 3.341 "C[C@H](N)C(=O)CCCCCC(O)=O" KAP SMILES CACTVS 3.341 "C[CH](N)C(=O)CCCCCC(O)=O" KAP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(=O)CCCCCC(=O)O)N" KAP SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)CCCCCC(=O)O)N" KAP InChI InChI 1.03 "InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/t7-/m0/s1" KAP InChIKey InChI 1.03 GUAHPAJOXVYFON-ZETCQYMHSA-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 KAP "SYSTEMATIC NAME" ACDLabs 10.04 "(8S)-8-amino-7-oxononanoic acid" KAP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(8S)-8-amino-7-oxo-nonanoic 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 KAP "Create component" 1999-07-08 EBI KAP "Modify descriptor" 2011-06-04 RCSB #