data_3NP # _chem_comp.id 3NP _chem_comp.name "3-NITROPROPANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H5 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-02-09 _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 119.076 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3NP _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 3NP O1 O1 O 0 1 N N N 21.728 5.522 124.543 2.936 -0.756 -0.298 O1 3NP 1 3NP O2 O2 O 0 1 N N N 21.102 7.131 123.290 2.038 1.152 0.359 O2 3NP 2 3NP O4 O4 O 0 1 N N N 18.725 3.205 121.369 -2.750 0.685 -0.516 O4 3NP 3 3NP O3 O3 O -1 1 N N N 17.413 4.833 120.429 -2.164 -1.097 0.448 O3 3NP 4 3NP C1 C1 C 0 1 N N N 20.917 5.997 123.743 1.875 0.017 -0.021 C1 3NP 5 3NP C2 C2 C 0 1 N N N 19.720 5.256 123.277 0.480 -0.530 -0.186 C2 3NP 6 3NP C3 C3 C 0 1 N N N 18.760 5.295 122.154 -0.538 0.547 0.192 C3 3NP 7 3NP N1 N1 N 1 1 N N N 18.285 4.424 121.295 -1.894 0.015 0.033 N1 3NP 8 3NP HO1 HO1 H 0 1 N N N 21.586 4.650 124.891 3.831 -0.405 -0.192 HO1 3NP 9 3NP H21 1H2 H 0 1 N N N 19.049 5.306 124.166 0.327 -0.827 -1.223 H21 3NP 10 3NP H22 2H2 H 0 1 N N N 20.092 4.206 123.236 0.351 -1.396 0.463 H22 3NP 11 3NP H31 1H3 H 0 1 N N N 19.163 6.104 121.501 -0.384 0.844 1.230 H31 3NP 12 3NP H32 2H3 H 0 1 N N N 17.841 5.723 122.618 -0.409 1.413 -0.456 H32 3NP 13 # # 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 3NP O1 C1 SING N N 1 3NP O1 HO1 SING N N 2 3NP O2 C1 DOUB N N 3 3NP O4 N1 DOUB N N 4 3NP O3 N1 SING N N 5 3NP C1 C2 SING N N 6 3NP C2 C3 SING N N 7 3NP C2 H21 SING N N 8 3NP C2 H22 SING N N 9 3NP C3 N1 SING N N 10 3NP C3 H31 SING N N 11 3NP C3 H32 SING N N 12 # # 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 3NP SMILES ACDLabs 10.04 "[O-][N+](=O)CCC(=O)O" 3NP SMILES_CANONICAL CACTVS 3.341 "OC(=O)CC[N+]([O-])=O" 3NP SMILES CACTVS 3.341 "OC(=O)CC[N+]([O-])=O" 3NP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C[N+](=O)[O-])C(=O)O" 3NP SMILES "OpenEye OEToolkits" 1.5.0 "C(C[N+](=O)[O-])C(=O)O" 3NP InChI InChI 1.03 "InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)" 3NP InChIKey InChI 1.03 WBLZUCOIBUDNBV-UHFFFAOYSA-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 3NP "SYSTEMATIC NAME" ACDLabs 10.04 "3-nitropropanoic acid" 3NP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-nitropropanoic 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 3NP "Create component" 2005-02-09 RCSB 3NP "Modify descriptor" 2011-06-04 RCSB ##