data_NCD # _chem_comp.id NCD _chem_comp.name N-CARBAMOYL-L-ASPARTATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H8 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-05-17 _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 176.127 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NCD _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 1J79 _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 NCD C6 C6 C 0 1 N N S 7.008 18.856 61.313 -0.551 -0.261 -0.081 C6 NCD 1 NCD C61 C61 C 0 1 N N N 5.638 19.533 61.590 -1.638 -0.038 -1.100 C61 NCD 2 NCD O61 O61 O 0 1 N N N 4.580 18.863 61.483 -1.712 1.129 -1.758 O61 NCD 3 NCD O62 O62 O 0 1 N N N 5.549 20.733 61.938 -2.444 -0.910 -1.326 O62 NCD 4 NCD N1 N1 N 0 1 N N N 8.077 19.747 61.753 0.634 0.512 -0.454 N1 NCD 5 NCD C2 C2 C 0 1 N N N 9.384 19.557 61.480 1.576 -0.036 -1.247 C2 NCD 6 NCD O2 O2 O 0 1 N N N 10.230 20.441 61.752 1.441 -1.174 -1.652 O2 NCD 7 NCD N3 N3 N 0 1 N N N 9.818 18.447 60.912 2.667 0.676 -1.590 N3 NCD 8 NCD C5 C5 C 0 1 N N N 6.999 17.533 62.041 -1.042 0.189 1.295 C5 NCD 9 NCD C4 C4 C 0 1 N N N 7.939 16.477 61.489 0.044 -0.034 2.314 C4 NCD 10 NCD O4 O4 O 0 1 N N N 8.305 16.490 60.275 1.103 -0.506 1.974 O4 NCD 11 NCD O5 O5 O 0 1 N N N 8.381 15.589 62.280 -0.163 0.290 3.600 O5 NCD 12 NCD H61 1H6 H 0 1 N N N 7.183 18.664 60.228 -0.297 -1.321 -0.047 H61 NCD 13 NCD H611 1H61 H 0 0 N N N 3.742 19.277 61.652 -2.409 1.273 -2.412 H611 NCD 14 NCD H11 1H1 H 0 1 N N N 7.993 19.834 62.765 0.742 1.420 -0.131 H11 NCD 15 NCD H31 1H3 H 0 1 N N N 9.129 17.727 60.690 3.345 0.280 -2.161 H31 NCD 16 NCD H32 2H3 H 0 1 N N N 10.806 18.303 60.705 2.773 1.585 -1.270 H32 NCD 17 NCD H51 1H5 H 0 1 N N N 7.199 17.693 63.126 -1.296 1.248 1.261 H51 NCD 18 NCD H52 2H5 H 0 1 N N N 5.960 17.131 62.089 -1.925 -0.387 1.573 H52 NCD 19 NCD HO51 1HO5 H 0 0 N N N 8.969 14.928 61.934 0.534 0.146 4.254 HO51 NCD 20 # 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 NCD C6 C61 SING N N 1 NCD C6 N1 SING N N 2 NCD C6 C5 SING N N 3 NCD C6 H61 SING N N 4 NCD C61 O61 SING N N 5 NCD C61 O62 DOUB N N 6 NCD O61 H611 SING N N 7 NCD N1 C2 SING N N 8 NCD N1 H11 SING N N 9 NCD C2 O2 DOUB N N 10 NCD C2 N3 SING N N 11 NCD N3 H31 SING N N 12 NCD N3 H32 SING N N 13 NCD C5 C4 SING N N 14 NCD C5 H51 SING N N 15 NCD C5 H52 SING N N 16 NCD C4 O4 DOUB N N 17 NCD C4 O5 SING N N 18 NCD O5 HO51 SING N N 19 # 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 NCD SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)N)CC(=O)O" NCD SMILES_CANONICAL CACTVS 3.341 "NC(=O)N[C@@H](CC(O)=O)C(O)=O" NCD SMILES CACTVS 3.341 "NC(=O)N[CH](CC(O)=O)C(O)=O" NCD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)NC(=O)N)C(=O)O" NCD SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)NC(=O)N)C(=O)O" NCD InChI InChI 1.03 "InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1" NCD InChIKey InChI 1.03 HLKXYZVTANABHZ-REOHCLBHSA-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 NCD "SYSTEMATIC NAME" ACDLabs 10.04 "N-carbamoyl-L-aspartic acid" NCD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(aminocarbonylamino)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 NCD "Create component" 2001-05-17 RCSB NCD "Modify descriptor" 2011-06-04 RCSB #