data_GVA # _chem_comp.id GVA _chem_comp.name "5-{[AMINO(IMINO)METHYL]AMINO}PENTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H13 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-GUANIDINOVALERIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-10-12 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 159.186 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GVA _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 ? _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 GVA OB OB O 0 1 N N N 16.767 59.407 44.014 2.519 1.866 -0.180 OB GVA 1 GVA C C C 0 1 N N N 15.891 60.179 44.453 2.025 0.768 -0.401 C GVA 2 GVA OA OA O 0 1 N N N 14.881 59.746 45.059 2.700 -0.398 -0.247 OA GVA 3 GVA CA CA C 0 1 N N N 16.086 61.667 44.220 0.605 0.561 -0.865 CA GVA 4 GVA CB CB C 0 1 N N N 15.120 62.533 45.030 -0.134 1.878 -1.086 CB GVA 5 GVA CG CG C 0 1 N N N 15.489 62.582 46.511 -1.598 1.665 -1.491 CG GVA 6 GVA CD CD C 0 1 N N N 14.613 63.565 47.273 -2.343 2.977 -1.719 CD GVA 7 GVA NE NE N 0 1 N N N 14.939 63.566 48.689 -3.724 2.782 -2.066 NE GVA 8 GVA CZ CZ C 0 1 N N N 14.285 64.320 49.579 -4.682 3.759 -2.270 CZ GVA 9 GVA NH2 NH2 N 0 1 N N N 13.093 64.840 49.279 -4.276 5.062 -2.128 NH2 GVA 10 GVA NH1 NH1 N 0 1 N N N 14.798 64.540 50.716 -5.913 3.452 -2.583 NH1 GVA 11 GVA HOA HOA H 0 1 N N N 14.922 58.798 45.107 3.628 -0.305 0.057 HOA GVA 12 GVA HA1 1HA H 0 1 N N N 17.113 61.930 44.512 0.086 -0.051 -0.118 HA1 GVA 13 GVA HA2 2HA H 0 1 N N N 15.891 61.863 43.155 0.625 -0.034 -1.785 HA2 GVA 14 GVA HB1 1HB H 0 1 N N N 15.147 63.557 44.629 0.383 2.472 -1.847 HB1 GVA 15 GVA HB2 2HB H 0 1 N N N 14.117 62.090 44.946 -0.102 2.453 -0.153 HB2 GVA 16 GVA HG1 1HG H 0 1 N N N 15.355 61.579 46.943 -2.110 1.112 -0.694 HG1 GVA 17 GVA HG2 2HG H 0 1 N N N 16.535 62.913 46.596 -1.651 1.050 -2.397 HG2 GVA 18 GVA HD1 1HD H 0 1 N N N 14.775 64.575 46.869 -1.878 3.568 -2.514 HD1 GVA 19 GVA HD2 2HD H 0 1 N N N 13.562 63.262 47.155 -2.329 3.573 -0.800 HD2 GVA 20 GVA HNE HNE H 0 1 N N N 15.682 62.979 49.011 -4.026 1.813 -2.172 HNE GVA 21 GVA HH21 1HH2 H 0 0 N N N 12.740 65.375 50.047 -3.324 5.310 -1.887 HH21 GVA 22 GVA HH22 2HH2 H 0 0 N N N 12.619 64.713 48.408 -4.926 5.829 -2.263 HH22 GVA 23 GVA HNH1 HNH1 H 0 0 N N N 15.686 64.087 50.794 -5.991 2.430 -2.636 HNH1 GVA 24 # # 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 GVA OB C DOUB N N 1 GVA C OA SING N N 2 GVA C CA SING N N 3 GVA OA HOA SING N N 4 GVA CA CB SING N N 5 GVA CA HA1 SING N N 6 GVA CA HA2 SING N N 7 GVA CB CG SING N N 8 GVA CB HB1 SING N N 9 GVA CB HB2 SING N N 10 GVA CG CD SING N N 11 GVA CG HG1 SING N N 12 GVA CG HG2 SING N N 13 GVA CD NE SING N N 14 GVA CD HD1 SING N N 15 GVA CD HD2 SING N N 16 GVA NE CZ SING N N 17 GVA NE HNE SING N N 18 GVA CZ NH2 SING N N 19 GVA CZ NH1 DOUB N Z 20 GVA NH2 HH21 SING N N 21 GVA NH2 HH22 SING N N 22 GVA NH1 HNH1 SING N N 23 # # 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 GVA SMILES ACDLabs 10.04 "O=C(O)CCCCNC(=[N@H])N" GVA SMILES_CANONICAL CACTVS 3.341 "NC(=N)NCCCCC(O)=O" GVA SMILES CACTVS 3.341 "NC(=N)NCCCCC(O)=O" GVA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/N)\NCCCCC(=O)O" GVA SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)NCCCCC(=O)O" GVA InChI InChI 1.03 "InChI=1S/C6H13N3O2/c7-6(8)9-4-2-1-3-5(10)11/h1-4H2,(H,10,11)(H4,7,8,9)" GVA InChIKey InChI 1.03 UKUBCVAQGIZRHL-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 GVA "SYSTEMATIC NAME" ACDLabs 10.04 "5-carbamimidamidopentanoic acid" GVA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-carbamimidamidopentanoic 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 GVA "Create component" 2006-10-12 RCSB GVA "Modify descriptor" 2011-06-04 RCSB GVA "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GVA _pdbx_chem_comp_synonyms.name "5-GUANIDINOVALERIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##