data_OUH # _chem_comp.id OUH _chem_comp.name "[(2~{S})-2-azanyl-3-(1~{H}-imidazol-5-yl)propyl]carbamic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H12 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-10 _chem_comp.pdbx_modified_date 2023-11-03 _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 184.196 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OUH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5N14 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 OUH N N N 0 1 N N N Y Y N 1.963 1.393 -4.788 -0.044 1.393 -0.323 N OUH 1 OUH CA CA C 0 1 N N S Y N N 1.508 1.514 -3.394 0.040 -0.023 0.062 CA OUH 2 OUH C C C 0 1 N N N Y N Y 3.329 -1.003 -1.789 3.758 -0.023 0.142 C OUH 3 OUH O O O 0 1 N N N Y N Y 2.958 -0.923 -0.622 4.078 -0.980 -0.535 O OUH 4 OUH CB CB C 0 1 N N N N N N 0.225 2.400 -3.350 -1.032 -0.819 -0.685 CB OUH 5 OUH CG CG C 0 1 Y N N N N N -0.928 1.832 -2.554 -2.398 -0.365 -0.238 CG OUH 6 OUH CD2 CD2 C 0 1 Y N N N N N -1.057 1.885 -1.192 -3.094 0.682 -0.722 CD2 OUH 7 OUH ND1 ND1 N 0 1 Y N N N N N -2.003 1.105 -3.016 -3.172 -0.940 0.733 ND1 OUH 8 OUH CE1 CE1 C 0 1 Y N N N N N -2.686 0.802 -1.872 -4.312 -0.222 0.813 CE1 OUH 9 OUH NE2 NE2 N 0 1 Y N N N N N -2.109 1.234 -0.801 -4.259 0.747 -0.061 NE2 OUH 10 OUH CM CM C 0 1 N N N Y N N 1.283 0.131 -2.718 1.424 -0.567 -0.298 CM OUH 11 OUH N2 N2 N 0 1 N N N Y N N 2.409 -0.796 -2.832 2.454 0.269 0.322 N2 OUH 12 OUH H2 H1 H 0 1 N Y N Y Y N 2.786 0.826 -4.823 0.101 1.507 -1.315 H1 OUH 13 OUH H H H 0 1 N N N Y Y N 1.243 0.970 -5.338 -0.925 1.793 -0.038 H OUH 14 OUH HA HA H 0 1 N N N Y N N 2.287 2.037 -2.819 -0.120 -0.117 1.136 HA OUH 15 OUH HB2 HB2 H 0 1 N N N N N N 0.497 3.370 -2.908 -0.927 -0.653 -1.757 HB2 OUH 16 OUH HB3 HB3 H 0 1 N N N N N N -0.118 2.552 -4.384 -0.913 -1.880 -0.468 HB3 OUH 17 OUH HD2 HD2 H 0 1 N N N N N N -0.375 2.400 -0.532 -2.770 1.352 -1.505 HD2 OUH 18 OUH HD1 HD1 H 0 1 N N N N N N -2.229 0.859 -3.959 -2.943 -1.719 1.265 HD1 OUH 19 OUH HE1 HE1 H 0 1 N N N N N N -3.617 0.255 -1.864 -5.134 -0.418 1.485 HE1 OUH 20 OUH HM2 HM2 H 0 1 N N N Y N N 1.085 0.300 -1.649 1.518 -1.590 0.067 HM2 OUH 21 OUH HM3 HM3 H 0 1 N N N Y N N 0.404 -0.339 -3.183 1.549 -0.555 -1.380 HM3 OUH 22 OUH HN2 HN2 H 0 1 N N N Y N N 2.529 -1.303 -3.686 2.199 1.033 0.863 HN2 OUH 23 OUH OXT O1 O 0 1 N Y N Y N Y 4.324 -1.923 -2.126 4.705 0.746 0.712 O1 OUH 24 OUH HXT H2 H 0 1 N Y N Y N Y 4.596 -2.395 -1.348 5.626 0.497 0.554 H2 OUH 25 # 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 OUH N CA SING N N 1 OUH CA CB SING N N 2 OUH CA CM SING N N 3 OUH CB CG SING N N 4 OUH ND1 CG SING Y N 5 OUH ND1 CE1 SING Y N 6 OUH N2 CM SING N N 7 OUH N2 C SING N N 8 OUH CG CD2 DOUB Y N 9 OUH CE1 NE2 DOUB Y N 10 OUH C O DOUB N N 11 OUH CD2 NE2 SING Y N 12 OUH N H2 SING N N 13 OUH N H SING N N 14 OUH CA HA SING N N 15 OUH CB HB2 SING N N 16 OUH CB HB3 SING N N 17 OUH CD2 HD2 SING N N 18 OUH ND1 HD1 SING N N 19 OUH CE1 HE1 SING N N 20 OUH CM HM2 SING N N 21 OUH CM HM3 SING N N 22 OUH N2 HN2 SING N N 23 OUH C OXT SING N N 24 OUH OXT HXT SING N N 25 # 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 OUH InChI InChI 1.03 "InChI=1S/C7H12N4O2/c8-5(2-10-7(12)13)1-6-3-9-4-11-6/h3-5,10H,1-2,8H2,(H,9,11)(H,12,13)/t5-/m0/s1" OUH InChIKey InChI 1.03 ARHIBHLYEPIGGS-YFKPBYRVSA-N OUH SMILES_CANONICAL CACTVS 3.385 "N[C@H](CNC(O)=O)Cc1[nH]cnc1" OUH SMILES CACTVS 3.385 "N[CH](CNC(O)=O)Cc1[nH]cnc1" OUH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c([nH]cn1)C[C@@H](CNC(=O)O)N" OUH SMILES "OpenEye OEToolkits" 2.0.6 "c1c([nH]cn1)CC(CNC(=O)O)N" # _pdbx_chem_comp_identifier.comp_id OUH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[(2~{S})-2-azanyl-3-(1~{H}-imidazol-5-yl)propyl]carbamic 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 OUH "Create component" 2017-02-10 EBI OUH "Initial release" 2017-04-12 RCSB OUH "Modify backbone" 2023-11-03 PDBE #