data_OLN # _chem_comp.id OLN _chem_comp.name "(S)-2-ACETAMIDO-5-UREIDOPENTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H15 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms N-ACETYL-L-CITRULLINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-01-10 _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 217.222 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OLN _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 OLN CA CA C 0 1 N N S 109.246 42.407 82.275 -0.480 -0.333 -1.610 CA OLN 1 OLN C C C 0 1 N N N 109.349 43.152 80.949 -1.501 -0.034 -2.678 C OLN 2 OLN O O O 0 1 N N N 108.294 43.642 80.498 -2.291 -0.885 -3.013 O OLN 3 OLN OXT OXT O 0 1 N N N 110.471 43.240 80.394 -1.532 1.175 -3.257 OXT OLN 4 OLN CB CB C 0 1 N N N 108.642 43.342 83.329 -1.057 0.024 -0.239 CB OLN 5 OLN CG CG C 0 1 N N N 108.365 42.694 84.660 -0.020 -0.278 0.844 CG OLN 6 OLN CD CD C 0 1 N N N 107.216 43.393 85.358 -0.597 0.079 2.215 CD OLN 7 OLN NE NE N 0 1 N N N 107.570 44.683 85.942 0.395 -0.210 3.253 NE OLN 8 OLN CZ CZ C 0 1 N N N 106.693 45.459 86.577 0.105 0.027 4.548 CZ OLN 9 OLN O2 O2 O 0 1 N N N 105.486 45.187 86.625 -0.979 0.483 4.854 O2 OLN 10 OLN NH2 NH2 N 0 1 N N N 107.205 46.540 87.162 1.018 -0.239 5.503 NH2 OLN 11 OLN N1 N1 N 0 1 N N N 110.530 41.830 82.688 0.727 0.458 -1.854 N1 OLN 12 OLN C1 C1 C 0 1 N N N 111.036 40.680 82.252 1.716 -0.039 -2.622 C1 OLN 13 OLN O1 O1 O 0 1 N N N 110.388 39.899 81.560 1.606 -1.143 -3.111 O1 OLN 14 OLN C2 C2 C 0 1 N N N 112.470 40.429 82.686 2.958 0.775 -2.873 C2 OLN 15 OLN HA HA H 0 1 N N N 108.566 41.532 82.152 -0.230 -1.394 -1.633 HA OLN 16 OLN HO HO H 0 1 N N N 110.535 43.704 79.568 -2.187 1.367 -3.942 HO OLN 17 OLN HB1 1HB H 0 1 N N N 107.718 43.825 82.934 -1.307 1.085 -0.216 HB1 OLN 18 OLN HB2 2HB H 0 1 N N N 109.287 44.242 83.463 -1.955 -0.564 -0.057 HB2 OLN 19 OLN HG1 1HG H 0 1 N N N 109.277 42.653 85.300 0.229 -1.339 0.821 HG1 OLN 20 OLN HG2 2HG H 0 1 N N N 108.185 41.598 84.559 0.877 0.311 0.663 HG2 OLN 21 OLN HD1 1HD H 0 1 N N N 106.763 42.726 86.128 -0.847 1.140 2.238 HD1 OLN 22 OLN HD2 2HD H 0 1 N N N 106.347 43.502 84.668 -1.496 -0.509 2.397 HD2 OLN 23 OLN HNE HNE H 0 1 N N N 107.996 45.245 85.205 1.260 -0.573 3.009 HNE OLN 24 OLN HH21 1HH2 H 0 0 N N N 106.534 47.134 87.648 0.810 -0.067 6.434 HH21 OLN 25 OLN HH22 2HH2 H 0 0 N N N 108.199 46.764 87.123 1.883 -0.602 5.258 HH22 OLN 26 OLN HN1 HN1 H 0 1 N N N 111.147 42.284 83.361 0.815 1.342 -1.463 HN1 OLN 27 OLN H21 1H2 H 0 1 N N N 112.561 40.500 83.795 3.640 0.212 -3.511 H21 OLN 28 OLN H22 2H2 H 0 1 N N N 112.894 39.465 82.320 2.687 1.709 -3.366 H22 OLN 29 OLN H23 3H2 H 0 1 N N N 113.124 41.282 82.388 3.447 0.994 -1.924 H23 OLN 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 OLN CA C SING N N 1 OLN CA CB SING N N 2 OLN CA N1 SING N N 3 OLN CA HA SING N N 4 OLN C O DOUB N N 5 OLN C OXT SING N N 6 OLN OXT HO SING N N 7 OLN CB CG SING N N 8 OLN CB HB1 SING N N 9 OLN CB HB2 SING N N 10 OLN CG CD SING N N 11 OLN CG HG1 SING N N 12 OLN CG HG2 SING N N 13 OLN CD NE SING N N 14 OLN CD HD1 SING N N 15 OLN CD HD2 SING N N 16 OLN NE CZ SING N N 17 OLN NE HNE SING N N 18 OLN CZ O2 DOUB N N 19 OLN CZ NH2 SING N N 20 OLN NH2 HH21 SING N N 21 OLN NH2 HH22 SING N N 22 OLN N1 C1 SING N N 23 OLN N1 HN1 SING N N 24 OLN C1 O1 DOUB N N 25 OLN C1 C2 SING N N 26 OLN C2 H21 SING N N 27 OLN C2 H22 SING N N 28 OLN C2 H23 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 OLN SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)C)CCCNC(=O)N" OLN SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@@H](CCCNC(N)=O)C(O)=O" OLN SMILES CACTVS 3.341 "CC(=O)N[CH](CCCNC(N)=O)C(O)=O" OLN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H](CCCNC(=O)N)C(=O)O" OLN SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC(CCCNC(=O)N)C(=O)O" OLN InChI InChI 1.03 "InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/t6-/m0/s1" OLN InChIKey InChI 1.03 WMQMIOYQXNRROC-LURJTMIESA-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 OLN "SYSTEMATIC NAME" ACDLabs 10.04 N~2~-acetyl-N~5~-carbamoyl-L-ornithine OLN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-acetamido-5-(aminocarbonylamino)pentanoic 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 OLN "Create component" 2005-01-10 RCSB OLN "Modify descriptor" 2011-06-04 RCSB OLN "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id OLN _pdbx_chem_comp_synonyms.name N-ACETYL-L-CITRULLINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##