data_NTC # _chem_comp.id NTC _chem_comp.name "2-HYDROXY-2-NITROMETHYL SUCCINIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H7 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 193.112 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NTC _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 1NIS _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 NTC N1 N1 N 1 1 N N N 34.183 33.790 72.711 -2.459 0.420 -0.182 N1 NTC 1 NTC O1 O1 O -1 1 N N N 34.254 33.934 73.902 -2.552 0.624 1.015 O1 NTC 2 NTC O2 O2 O 0 1 N N N 33.192 33.884 72.031 -3.372 -0.122 -0.780 O2 NTC 3 NTC C2 C2 C 0 1 N N N 35.607 33.642 72.242 -1.249 0.825 -0.903 C2 NTC 4 NTC C3 C3 C 0 1 N N R 36.173 33.998 70.861 -0.015 0.415 -0.098 C3 NTC 5 NTC O7 O7 O 0 1 N N N 36.459 32.718 70.235 -0.045 1.054 1.179 O7 NTC 6 NTC C4 C4 C 0 1 N N N 37.286 34.932 71.487 1.248 0.838 -0.851 C4 NTC 7 NTC C5 C5 C 0 1 N N N 37.951 34.734 72.829 2.464 0.327 -0.120 C5 NTC 8 NTC O3 O3 O 0 1 N N N 38.988 34.112 72.856 2.333 -0.310 0.898 O3 NTC 9 NTC O4 O4 O 0 1 N N N 37.429 35.194 73.815 3.691 0.580 -0.601 O4 NTC 10 NTC C6 C6 C 0 1 N N N 35.199 34.830 69.954 -0.010 -1.080 0.089 C6 NTC 11 NTC O5 O5 O 0 1 N N N 34.413 34.204 69.174 -0.031 -1.550 1.202 O5 NTC 12 NTC O6 O6 O 0 1 N N N 35.213 36.105 70.047 0.016 -1.890 -0.981 O6 NTC 13 NTC H21 1H2 H 0 1 N N N 36.232 34.194 72.981 -1.226 0.337 -1.878 H21 NTC 14 NTC H22 2H2 H 0 1 N N N 35.878 32.575 72.418 -1.252 1.907 -1.038 H22 NTC 15 NTC HO7 HO7 H 0 1 N N N 36.809 32.938 69.380 -0.046 2.007 1.015 HO7 NTC 16 NTC H41 1H4 H 0 1 N N N 38.105 34.995 70.733 1.228 0.422 -1.858 H41 NTC 17 NTC H42 2H4 H 0 1 N N N 36.866 35.965 71.491 1.290 1.926 -0.908 H42 NTC 18 NTC HO4 HO4 H 0 1 N N N 37.847 35.069 74.658 4.471 0.252 -0.132 HO4 NTC 19 NTC HO6 HO6 H 0 1 N N N 34.623 36.608 69.498 0.019 -2.850 -0.862 HO6 NTC 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 NTC N1 O1 SING N N 1 NTC N1 O2 DOUB N N 2 NTC N1 C2 SING N N 3 NTC C2 C3 SING N N 4 NTC C2 H21 SING N N 5 NTC C2 H22 SING N N 6 NTC C3 O7 SING N N 7 NTC C3 C4 SING N N 8 NTC C3 C6 SING N N 9 NTC O7 HO7 SING N N 10 NTC C4 C5 SING N N 11 NTC C4 H41 SING N N 12 NTC C4 H42 SING N N 13 NTC C5 O3 DOUB N N 14 NTC C5 O4 SING N N 15 NTC O4 HO4 SING N N 16 NTC C6 O5 DOUB N N 17 NTC C6 O6 SING N N 18 NTC O6 HO6 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 NTC SMILES ACDLabs 10.04 "O=C(O)CC(O)(C(=O)O)C[N+](=O)[O-]" NTC SMILES_CANONICAL CACTVS 3.341 "OC(=O)C[C@@](O)(C[N+]([O-])=O)C(O)=O" NTC SMILES CACTVS 3.341 "OC(=O)C[C](O)(C[N+]([O-])=O)C(O)=O" NTC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(=O)O)[C@@](C[N+](=O)[O-])(C(=O)O)O" NTC SMILES "OpenEye OEToolkits" 1.5.0 "C(C(=O)O)C(C[N+](=O)[O-])(C(=O)O)O" NTC InChI InChI 1.03 "InChI=1S/C5H7NO7/c7-3(8)1-5(11,4(9)10)2-6(12)13/h11H,1-2H2,(H,7,8)(H,9,10)/t5-/m1/s1" NTC InChIKey InChI 1.03 MTIGFRIXIPBOPZ-RXMQYKEDSA-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 NTC "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-hydroxy-2-(nitromethyl)butanedioic acid" NTC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-hydroxy-2-(nitromethyl)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 NTC "Create component" 1999-07-08 RCSB NTC "Modify descriptor" 2011-06-04 RCSB #