data_AHI # _chem_comp.id AHI _chem_comp.name "3-{[(E)-AMINO(HYDROXYIMINO)METHYL]AMINO}PROPAN-1-AMINIUM" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H13 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "DESCARBOXY-NOR-N(OMEGA)-HYDROXY-L-ARGININE" _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2004-05-20 _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 133.172 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AHI _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 1T4R _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 AHI N10 N10 N 0 1 N N N -3.186 42.514 11.244 1.857 1.379 0.000 N10 AHI 1 AHI C09 C09 C 0 1 N N N -2.981 43.707 10.614 1.673 0.012 0.000 C09 AHI 2 AHI NP1 NP1 N 0 1 N N N -2.100 43.806 9.662 2.702 -0.783 0.000 NP1 AHI 3 AHI N08 N08 N 0 1 N N N -3.697 44.781 11.111 0.396 -0.513 0.000 N08 AHI 4 AHI C07 C07 C 0 1 N N N -3.510 46.140 10.537 -0.763 0.382 0.000 C07 AHI 5 AHI C06 C06 C 0 1 N N N -4.535 47.024 11.227 -2.049 -0.448 0.000 C06 AHI 6 AHI C03 C03 C 0 1 N N N -4.634 48.401 10.376 -3.260 0.487 0.000 C03 AHI 7 AHI N02 N02 N 1 1 N N N -4.348 49.429 11.424 -4.494 -0.310 0.000 N02 AHI 8 AHI O16 O16 O 0 1 N N N -1.455 42.742 9.247 4.012 -0.245 0.000 O16 AHI 9 AHI H101 1H10 H 0 0 N N N -3.876 42.436 11.990 2.754 1.748 0.000 H101 AHI 10 AHI H102 2H10 H 0 0 N N N -2.290 42.182 11.601 1.089 1.972 -0.004 H102 AHI 11 AHI H08 H08 H 0 1 N N N -3.538 44.833 12.117 0.267 -1.474 0.000 H08 AHI 12 AHI H071 1H07 H 0 0 N N N -2.464 46.519 10.619 -0.737 1.011 0.890 H071 AHI 13 AHI H072 2H07 H 0 0 N N N -3.573 46.167 9.424 -0.737 1.011 -0.890 H072 AHI 14 AHI H061 1H06 H 0 0 N N N -5.521 46.523 11.362 -2.075 -1.076 -0.890 H061 AHI 15 AHI H062 2H06 H 0 0 N N N -4.309 47.193 12.305 -2.075 -1.077 0.890 H062 AHI 16 AHI H031 1H03 H 0 0 N N N -3.979 48.448 9.474 -3.233 1.116 0.890 H031 AHI 17 AHI H032 2H03 H 0 0 N N N -5.588 48.545 9.818 -3.233 1.116 -0.890 H032 AHI 18 AHI H021 1H02 H 0 0 N N N -4.410 50.295 10.888 -4.518 -0.892 -0.824 H021 AHI 19 AHI H022 2H02 H 0 0 N N N -4.946 49.385 12.248 -4.518 -0.892 0.824 H022 AHI 20 AHI H023 3H02 H 0 0 N N N -3.474 49.296 11.934 -5.292 0.307 0.000 H023 AHI 21 AHI H16 H16 H 0 1 N N N -0.811 42.814 8.551 4.622 -0.995 0.000 H16 AHI 22 # # 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 AHI N10 C09 SING N N 1 AHI N10 H101 SING N N 2 AHI N10 H102 SING N N 3 AHI C09 NP1 DOUB N E 4 AHI C09 N08 SING N N 5 AHI NP1 O16 SING N N 6 AHI N08 C07 SING N N 7 AHI N08 H08 SING N N 8 AHI C07 C06 SING N N 9 AHI C07 H071 SING N N 10 AHI C07 H072 SING N N 11 AHI C06 C03 SING N N 12 AHI C06 H061 SING N N 13 AHI C06 H062 SING N N 14 AHI C03 N02 SING N N 15 AHI C03 H031 SING N N 16 AHI C03 H032 SING N N 17 AHI N02 H021 SING N N 18 AHI N02 H022 SING N N 19 AHI N02 H023 SING N N 20 AHI O16 H16 SING N N 21 # # 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 AHI SMILES ACDLabs 10.04 "N(/O)=C(/N)NCCC[NH3+]" AHI SMILES_CANONICAL CACTVS 3.341 "N\C(NCCC[NH3+])=N/O" AHI SMILES CACTVS 3.341 "NC(NCCC[NH3+])=NO" AHI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C[NH3+])CN/C(=N/O)/N" AHI SMILES "OpenEye OEToolkits" 1.5.0 "C(C[NH3+])CNC(=NO)N" AHI InChI InChI 1.03 "InChI=1S/C4H12N4O/c5-2-1-3-7-4(6)8-9/h9H,1-3,5H2,(H3,6,7,8)/p+1" AHI InChIKey InChI 1.03 HYBLXYGPQAIGPY-UHFFFAOYSA-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 AHI "SYSTEMATIC NAME" ACDLabs 10.04 "3-(N''-hydroxycarbamimidamido)propan-1-aminium" AHI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[(N'-hydroxycarbamimidoyl)amino]propylazanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AHI "Create component" 2004-05-20 RCSB AHI "Modify descriptor" 2011-06-04 RCSB AHI "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AHI _pdbx_chem_comp_synonyms.name "DESCARBOXY-NOR-N(OMEGA)-HYDROXY-L-ARGININE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##