data_OMP # _chem_comp.id OMP _chem_comp.name "OROTIDINE-5'-MONOPHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N2 O11 P" _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 2012-01-05 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 368.191 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OMP _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 1STO _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 OMP P P P 0 1 N N N 39.208 34.690 35.291 -4.583 -0.715 0.387 P OMP 1 OMP O1P O1P O 0 1 N N N 40.481 34.850 34.502 -5.590 0.207 -0.183 O1P OMP 2 OMP O2P O2P O 0 1 N N N 38.049 34.464 34.393 -5.089 -1.244 1.821 O2P OMP 3 OMP O3P O3P O 0 1 N N N 39.276 33.473 36.349 -4.380 -1.967 -0.605 O3P OMP 4 OMP "O5'" O5* O 0 1 N N N 38.837 36.023 36.112 -3.184 0.061 0.565 "O5'" OMP 5 OMP "C5'" C5* C 0 1 N N N 39.768 36.678 36.979 -2.527 0.738 -0.509 "C5'" OMP 6 OMP "C4'" C4* C 0 1 N N R 39.085 37.930 37.476 -1.229 1.365 0.002 "C4'" OMP 7 OMP "O4'" O4* O 0 1 N N N 39.997 38.678 38.280 -0.302 0.332 0.377 "O4'" OMP 8 OMP "C3'" C3* C 0 1 N N S 38.535 38.921 36.476 -0.567 2.188 -1.121 "C3'" OMP 9 OMP "O3'" O3* O 0 1 N N N 37.404 39.627 36.990 -0.442 3.557 -0.731 "O3'" OMP 10 OMP "C2'" C2* C 0 1 N N R 39.701 39.873 36.295 0.830 1.543 -1.291 "C2'" OMP 11 OMP "O2'" O2* O 0 1 N N N 39.337 41.169 35.814 1.833 2.543 -1.481 "O2'" OMP 12 OMP "C1'" C1* C 0 1 N N R 40.311 39.898 37.681 1.021 0.820 0.067 "C1'" OMP 13 OMP N1 N1 N 0 1 N N N 41.714 40.267 37.858 1.962 -0.295 -0.071 N1 OMP 14 OMP C2 C2 C 0 1 N N N 42.673 39.497 37.213 1.649 -1.328 -0.871 C2 OMP 15 OMP O2 O2 O 0 1 N N N 42.354 38.547 36.531 0.589 -1.315 -1.465 O2 OMP 16 OMP N3 N3 N 0 1 N N N 43.982 39.882 37.395 2.478 -2.374 -1.031 N3 OMP 17 OMP C4 C4 C 0 1 N N N 44.433 40.964 38.164 3.661 -2.415 -0.384 C4 OMP 18 OMP O4 O4 O 0 1 N N N 45.632 41.160 38.215 4.412 -3.361 -0.527 O4 OMP 19 OMP C5 C5 C 0 1 N N N 43.390 41.722 38.813 4.025 -1.299 0.497 C5 OMP 20 OMP C6 C6 C 0 1 N N N 42.097 41.388 38.665 3.155 -0.262 0.619 C6 OMP 21 OMP C7 C7 C 0 1 N N N 41.205 42.042 39.637 3.483 0.890 1.492 C7 OMP 22 OMP O71 O71 O 0 1 N N N 41.410 43.235 39.947 4.003 1.880 1.021 O71 OMP 23 OMP O72 O72 O 0 1 N N N 40.250 41.418 40.170 3.204 0.839 2.809 O72 OMP 24 OMP HOP2 2HOP H 0 0 N N N 37.253 34.416 34.909 -5.929 -1.722 1.789 HOP2 OMP 25 OMP HOP3 3HOP H 0 0 N N N 39.289 32.646 35.881 -3.732 -2.614 -0.295 HOP3 OMP 26 OMP "H1'" H1* H 0 1 N N N 39.858 40.769 38.178 1.362 1.519 0.830 "H1'" OMP 27 OMP "H2'" H2* H 0 1 N N N 40.398 39.542 35.511 0.832 0.830 -2.115 "H2'" OMP 28 OMP "H3'" H3* H 0 1 N N N 38.184 38.442 35.550 -1.140 2.103 -2.044 "H3'" OMP 29 OMP "H4'" H4* H 0 1 N N N 38.209 37.508 37.991 -1.438 2.005 0.859 "H4'" OMP 30 OMP "HO2'" *HO2 H 0 0 N N N 39.256 41.768 36.547 1.705 3.083 -2.273 "HO2'" OMP 31 OMP "HO3'" *HO3 H 0 0 N N N 37.524 39.784 37.919 -0.032 4.121 -1.401 "HO3'" OMP 32 OMP "H5'1" 1H5* H 0 0 N N N 40.033 36.024 37.823 -2.300 0.026 -1.302 "H5'1" OMP 33 OMP "H5'2" 2H5* H 0 0 N N N 40.701 36.920 36.448 -3.180 1.520 -0.899 "H5'2" OMP 34 OMP HN3 HN3 H 0 1 N N N 44.681 39.336 36.933 2.223 -3.105 -1.617 HN3 OMP 35 OMP H5 H5 H 0 1 N N N 43.653 42.571 39.427 4.964 -1.299 1.031 H5 OMP 36 OMP HO7 HO7 H 0 1 N N N 39.794 41.992 40.774 3.436 1.614 3.338 HO7 OMP 37 # 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 OMP P O1P DOUB N N 1 OMP P O2P SING N N 2 OMP P O3P SING N N 3 OMP P "O5'" SING N N 4 OMP O2P HOP2 SING N N 5 OMP O3P HOP3 SING N N 6 OMP "O5'" "C5'" SING N N 7 OMP "C5'" "C4'" SING N N 8 OMP "C5'" "H5'1" SING N N 9 OMP "C5'" "H5'2" SING N N 10 OMP "C4'" "O4'" SING N N 11 OMP "C4'" "C3'" SING N N 12 OMP "C4'" "H4'" SING N N 13 OMP "O4'" "C1'" SING N N 14 OMP "C3'" "C2'" SING N N 15 OMP "C3'" "O3'" SING N N 16 OMP "C3'" "H3'" SING N N 17 OMP "O3'" "HO3'" SING N N 18 OMP "C2'" "C1'" SING N N 19 OMP "C2'" "O2'" SING N N 20 OMP "C2'" "H2'" SING N N 21 OMP "O2'" "HO2'" SING N N 22 OMP "C1'" N1 SING N N 23 OMP "C1'" "H1'" SING N N 24 OMP N1 C2 SING N N 25 OMP N1 C6 SING N N 26 OMP C2 N3 SING N N 27 OMP C2 O2 DOUB N N 28 OMP N3 C4 SING N N 29 OMP N3 HN3 SING N N 30 OMP C4 C5 SING N N 31 OMP C4 O4 DOUB N N 32 OMP C5 C6 DOUB N N 33 OMP C5 H5 SING N N 34 OMP C6 C7 SING N N 35 OMP C7 O71 DOUB N N 36 OMP C7 O72 SING N N 37 OMP O72 HO7 SING N N 38 # 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 OMP SMILES ACDLabs 10.04 "O=C(O)C=1N(C(=O)NC(=O)C=1)C2OC(C(O)C2O)COP(=O)(O)O" OMP InChI InChI 1.03 "InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1" OMP InChIKey InChI 1.03 KYOBSHFOBAOFBF-XVFCMESISA-N OMP SMILES_CANONICAL CACTVS 3.385 "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C(=O)NC(=O)C=C2C(O)=O" OMP SMILES CACTVS 3.385 "O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C(=O)NC(=O)C=C2C(O)=O" OMP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O" OMP SMILES "OpenEye OEToolkits" 1.7.5 "C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O" # 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 OMP "SYSTEMATIC NAME" ACDLabs 10.04 ;6-carboxyuridine 5'-(dihydrogen phosphate) ; OMP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-dioxo-pyrimidine-4-carboxylic 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 OMP "Create component" 1999-07-08 RCSB OMP "Modify descriptor" 2011-06-04 RCSB OMP "Modify descriptor" 2012-01-05 RCSB OMP "Modify coordinates" 2012-01-05 RCSB #