data_AS1 # _chem_comp.id AS1 _chem_comp.name ARGININOSUCCINATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H18 N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-03-30 _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 290.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AS1 _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 1K7W _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 AS1 O51 O51 O 0 1 N N N 44.535 16.974 25.703 6.945 0.664 -0.728 O51 AS1 1 AS1 O52 O52 O 0 1 N N N 45.016 14.870 25.851 6.756 -1.383 0.083 O52 AS1 2 AS1 C5 C5 C 0 1 N N N 45.253 16.021 25.440 6.313 -0.125 -0.066 C5 AS1 3 AS1 C4 C4 C 0 1 N N S 46.451 16.405 24.563 5.028 0.305 0.593 C4 AS1 4 AS1 N4 N4 N 0 1 N N N 46.230 17.568 23.803 4.997 1.770 0.698 N4 AS1 5 AS1 C3 C3 C 0 1 N N N 47.719 16.666 25.415 3.841 -0.172 -0.247 C3 AS1 6 AS1 C2 C2 C 0 1 N N N 48.339 15.298 25.622 2.536 0.154 0.483 C2 AS1 7 AS1 C1 C1 C 0 1 N N N 48.962 14.416 24.536 1.349 -0.323 -0.356 C1 AS1 8 AS1 N2 N2 N 0 1 N N N 49.536 13.126 24.705 0.100 -0.010 0.343 N2 AS1 9 AS1 C C C 0 1 N N N 50.109 12.346 23.654 -1.107 -0.347 -0.223 C AS1 10 AS1 N3 N3 N 0 1 N N N 50.111 12.903 22.300 -1.140 -0.944 -1.381 N3 AS1 11 AS1 N1 N1 N 0 1 N N N 50.718 11.028 23.710 -2.279 -0.054 0.433 N1 AS1 12 AS1 CA CA C 0 1 N N R 51.212 9.800 22.979 -3.565 -0.413 -0.170 CA AS1 13 AS1 CG CG C 0 1 N N N 51.847 9.897 21.590 -3.899 -1.842 0.172 CG AS1 14 AS1 OG2 OG2 O 0 1 N N N 51.265 9.357 20.555 -3.141 -2.494 0.851 OG2 AS1 15 AS1 OG1 OG1 O 0 1 N N N 52.935 10.489 21.457 -5.040 -2.390 -0.276 OG1 AS1 16 AS1 CB CB C 0 1 N N N 51.168 8.353 23.489 -4.658 0.511 0.372 CB AS1 17 AS1 CD CD C 0 1 N N N 51.844 8.373 24.865 -4.389 1.924 -0.075 CD AS1 18 AS1 OD1 OD1 O 0 1 N N N 52.830 7.533 24.993 -3.422 2.168 -0.757 OD1 AS1 19 AS1 OD2 OD2 O 0 1 N N N 50.806 8.170 25.539 -5.223 2.912 0.285 OD2 AS1 20 AS1 HO HO H 0 1 N N N 44.222 14.877 26.373 7.581 -1.658 -0.339 HO AS1 21 AS1 H4 H4 H 0 1 N N N 46.590 15.545 23.892 4.966 -0.132 1.590 H4 AS1 22 AS1 HN41 1HN4 H 0 0 N N N 46.984 17.693 23.158 5.055 2.129 -0.244 HN41 AS1 23 AS1 HN42 2HN4 H 0 0 N N N 46.178 18.360 24.412 4.082 2.016 1.046 HN42 AS1 24 AS1 H31 1H3 H 0 1 N N N 47.480 17.159 26.369 3.853 0.333 -1.212 H31 AS1 25 AS1 H32 2H3 H 0 1 N N N 48.414 17.339 24.892 3.912 -1.249 -0.399 H32 AS1 26 AS1 H21 1H2 H 0 1 N N N 47.442 14.709 25.865 2.524 -0.351 1.449 H21 AS1 27 AS1 H22 2H2 H 0 1 N N N 49.161 15.477 26.330 2.464 1.231 0.636 H22 AS1 28 AS1 H11 1H1 H 0 1 N N N 49.869 14.999 24.317 1.361 0.183 -1.322 H11 AS1 29 AS1 H12 2H1 H 0 1 N N N 48.140 14.250 23.824 1.421 -1.399 -0.508 H12 AS1 30 AS1 HN2 HN2 H 0 1 N N N 49.539 12.737 25.626 0.124 0.434 1.205 HN2 AS1 31 AS1 HN3 HN3 H 0 1 N N N 50.545 12.230 21.701 -1.991 -1.181 -1.781 HN3 AS1 32 AS1 HN1 HN1 H 0 1 N N N 50.890 10.852 24.679 -2.255 0.390 1.295 HN1 AS1 33 AS1 HA HA H 0 1 N N N 50.702 10.375 23.766 -3.502 -0.304 -1.253 HA AS1 34 AS1 HO1 HO1 H 0 1 N N N 53.204 10.458 20.546 -5.254 -3.307 -0.056 HO1 AS1 35 AS1 HB1 1HB H 0 1 N N N 51.680 7.667 22.799 -5.628 0.188 -0.007 HB1 AS1 36 AS1 HB2 2HB H 0 1 N N N 50.129 8.001 23.571 -4.662 0.468 1.461 HB2 AS1 37 AS1 HO2 HO2 H 0 1 N N N 50.918 7.387 26.065 -5.050 3.820 -0.002 HO2 AS1 38 # 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 AS1 O51 C5 DOUB N N 1 AS1 O52 C5 SING N N 2 AS1 O52 HO SING N N 3 AS1 C5 C4 SING N N 4 AS1 C4 N4 SING N N 5 AS1 C4 C3 SING N N 6 AS1 C4 H4 SING N N 7 AS1 N4 HN41 SING N N 8 AS1 N4 HN42 SING N N 9 AS1 C3 C2 SING N N 10 AS1 C3 H31 SING N N 11 AS1 C3 H32 SING N N 12 AS1 C2 C1 SING N N 13 AS1 C2 H21 SING N N 14 AS1 C2 H22 SING N N 15 AS1 C1 N2 SING N N 16 AS1 C1 H11 SING N N 17 AS1 C1 H12 SING N N 18 AS1 N2 C SING N N 19 AS1 N2 HN2 SING N N 20 AS1 C N3 DOUB N Z 21 AS1 C N1 SING N N 22 AS1 N3 HN3 SING N N 23 AS1 N1 CA SING N N 24 AS1 N1 HN1 SING N N 25 AS1 CA CG SING N N 26 AS1 CA CB SING N N 27 AS1 CA HA SING N N 28 AS1 CG OG2 DOUB N N 29 AS1 CG OG1 SING N N 30 AS1 OG1 HO1 SING N N 31 AS1 CB CD SING N N 32 AS1 CB HB1 SING N N 33 AS1 CB HB2 SING N N 34 AS1 CD OD1 DOUB N N 35 AS1 CD OD2 SING N N 36 AS1 OD2 HO2 SING N N 37 # 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 AS1 SMILES ACDLabs 10.04 "O=C(O)C(N)CCCNC(=[N@H])NC(C(=O)O)CC(=O)O" AS1 SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCCNC(=N)N[C@H](CC(O)=O)C(O)=O)C(O)=O" AS1 SMILES CACTVS 3.341 "N[CH](CCCNC(=N)N[CH](CC(O)=O)C(O)=O)C(O)=O" AS1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/NCCC[C@@H](C(=O)O)N)\NC(CC(=O)O)C(=O)O" AS1 SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(NCCCC(C(=O)O)N)NC(CC(=O)O)C(=O)O" AS1 InChI InChI 1.03 "InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6+/m0/s1" AS1 InChIKey InChI 1.03 KDZOASGQNOPSCU-NTSWFWBYSA-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 AS1 "SYSTEMATIC NAME" ACDLabs 10.04 "N-{N-[(4S)-4-amino-4-carboxybutyl]carbamimidoyl}-D-aspartic acid" AS1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[N-[(4S)-4-amino-5-hydroxy-5-oxo-pentyl]carbamimidoyl]amino]butanedioic 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 AS1 "Create component" 2001-03-30 RCSB AS1 "Modify descriptor" 2011-06-04 RCSB #