data_AHL # _chem_comp.id AHL _chem_comp.name N-HYDROXY-L-ARGININAMIDE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H15 N5 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms "L-ARGININE HYDROXAMATE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-03-07 _chem_comp.pdbx_modified_date 2021-03-01 _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 189.216 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AHL _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 2G7Q _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 AHL N1 N1 N 0 1 N N N 12.672 33.010 63.063 1.733 2.133 -0.140 N1 AHL 1 AHL CA CA C 0 1 N N S 11.272 33.299 63.140 1.783 0.761 0.383 CA AHL 2 AHL CB CB C 0 1 N N N 10.744 33.432 61.728 0.593 -0.034 -0.158 CB AHL 3 AHL CG CG C 0 1 N N N 9.384 34.114 61.745 -0.708 0.560 0.386 CG AHL 4 AHL CD CD C 0 1 N N N 8.783 34.295 60.371 -1.897 -0.236 -0.155 CD AHL 5 AHL NE NE N 0 1 N N N 8.398 33.016 59.740 -3.143 0.333 0.367 NE AHL 6 AHL CZ CZ C 0 1 N N N 8.450 32.720 58.437 -4.351 -0.221 0.015 CZ AHL 7 AHL NH1 NH1 N 0 1 N N N 9.245 33.382 57.610 -4.391 -1.307 -0.826 NH1 AHL 8 AHL NH2 NH2 N 0 1 N N N 7.682 31.746 57.965 -5.459 0.285 0.480 NH2 AHL 9 AHL C C C 0 1 N N N 10.501 32.178 63.862 3.067 0.104 -0.054 C AHL 10 AHL O1 O1 O 0 1 N N N 10.397 31.054 63.321 3.683 0.546 -1.000 O1 AHL 11 AHL N2 N2 N 0 1 N N N 10.019 32.404 64.905 3.530 -0.975 0.608 N2 AHL 12 AHL O2 O2 O 0 1 N N N 9.321 31.520 65.619 4.736 -1.593 0.198 O2 AHL 13 AHL HN11 1HN1 H 0 0 N N N 13.188 33.742 63.507 2.584 2.587 0.155 HN11 AHL 14 AHL HN12 2HN1 H 0 0 N N N 12.947 32.943 62.104 1.776 2.062 -1.146 HN12 AHL 15 AHL HA HA H 0 1 N N N 11.130 34.228 63.712 1.739 0.786 1.471 HA AHL 16 AHL HB1 1HB H 0 1 N N N 10.641 32.431 61.284 0.587 0.016 -1.247 HB1 AHL 17 AHL HB2 2HB H 0 1 N N N 11.446 34.034 61.132 0.678 -1.074 0.157 HB2 AHL 18 AHL HG1 1HG H 0 1 N N N 9.528 35.117 62.172 -0.702 0.509 1.475 HG1 AHL 19 AHL HG2 2HG H 0 1 N N N 8.697 33.494 62.340 -0.792 1.600 0.071 HG2 AHL 20 AHL HD1 1HD H 0 1 N N N 9.547 34.764 59.733 -1.903 -0.186 -1.243 HD1 AHL 21 AHL HD2 2HD H 0 1 N N N 7.882 34.919 60.466 -1.813 -1.276 0.161 HD2 AHL 22 AHL HNE HNE H 0 1 N N N 8.064 32.298 60.350 -3.115 1.099 0.961 HNE AHL 23 AHL HH11 1HH1 H 0 0 N N N 9.322 33.205 56.629 -5.244 -1.698 -1.074 HH11 AHL 24 AHL HH12 2HH1 H 0 0 N N N 9.757 34.084 58.105 -3.567 -1.684 -1.171 HH12 AHL 25 AHL HNH2 HNH2 H 0 0 N N N 7.824 31.635 56.981 -6.312 -0.105 0.232 HNH2 AHL 26 AHL HN2 HN2 H 0 1 N N N 10.139 33.321 65.286 3.037 -1.328 1.365 HN2 AHL 27 AHL HO2 HO2 H 0 1 N N N 9.155 30.747 65.092 4.887 -2.337 0.797 HO2 AHL 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 AHL N1 CA SING N N 1 AHL N1 HN11 SING N N 2 AHL N1 HN12 SING N N 3 AHL CA CB SING N N 4 AHL CA C SING N N 5 AHL CA HA SING N N 6 AHL CB CG SING N N 7 AHL CB HB1 SING N N 8 AHL CB HB2 SING N N 9 AHL CG CD SING N N 10 AHL CG HG1 SING N N 11 AHL CG HG2 SING N N 12 AHL CD NE SING N N 13 AHL CD HD1 SING N N 14 AHL CD HD2 SING N N 15 AHL NE CZ SING N N 16 AHL NE HNE SING N N 17 AHL CZ NH1 SING N N 18 AHL CZ NH2 DOUB N E 19 AHL NH1 HH11 SING N N 20 AHL NH1 HH12 SING N N 21 AHL NH2 HNH2 SING N N 22 AHL C O1 DOUB N N 23 AHL C N2 SING N N 24 AHL N2 O2 SING N N 25 AHL N2 HN2 SING N N 26 AHL O2 HO2 SING N N 27 # # 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 AHL SMILES ACDLabs 10.04 "O=C(NO)C(N)CCCNC(=[N@H])N" AHL SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCCNC(N)=N)C(=O)NO" AHL SMILES CACTVS 3.341 "N[CH](CCCNC(N)=N)C(=O)NO" AHL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\N)/NCCC[C@@H](C(=O)NO)N" AHL SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)NCCCC(C(=O)NO)N" AHL InChI InChI 1.03 "InChI=1S/C6H15N5O2/c7-4(5(12)11-13)2-1-3-10-6(8)9/h4,13H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1" AHL InChIKey InChI 1.03 IXHTVNGQTIZAFS-BYPYZUCNSA-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 AHL "SYSTEMATIC NAME" ACDLabs 10.04 N-hydroxy-L-argininamide AHL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-5-carbamimidamido-N-hydroxy-pentanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AHL "Create component" 2006-03-07 RCSB AHL "Modify descriptor" 2011-06-04 RCSB AHL "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AHL _pdbx_chem_comp_synonyms.name "L-ARGININE HYDROXAMATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##