data_NOH # _chem_comp.id NOH _chem_comp.name ;2'-deoxy-N-hydroxycytidine 5'-(dihydrogen phosphate) ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H14 N3 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-13 _chem_comp.pdbx_modified_date 2013-04-05 _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 323.197 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NOH _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 4EIN _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 NOH O2 O2 O 0 1 N N N 99.624 -12.398 35.902 1.435 0.032 1.254 O2 NOH 1 NOH C2 C2 C 0 1 N N N 98.644 -12.333 35.081 2.326 0.066 0.422 C2 NOH 2 NOH N3 N3 N 0 1 N N N 97.965 -13.508 34.836 3.418 0.789 0.661 N3 NOH 3 NOH C4 C4 C 0 1 N N N 96.816 -13.709 34.065 4.403 0.843 -0.227 C4 NOH 4 NOH N4 N4 N 0 1 N N N 96.257 -14.895 33.965 5.527 1.592 0.032 N4 NOH 5 NOH O4 O4 O 0 1 N N N 95.075 -15.064 33.144 5.635 2.310 1.248 O4 NOH 6 NOH C5 C5 C 0 1 N N N 96.291 -12.542 33.420 4.291 0.126 -1.436 C5 NOH 7 NOH C6 C6 C 0 1 N N N 96.923 -11.368 33.602 3.174 -0.604 -1.664 C6 NOH 8 NOH N1 N1 N 0 1 N N N 98.098 -11.229 34.380 2.191 -0.633 -0.720 N1 NOH 9 NOH "C1'" "C1'" C 0 1 N N R 98.620 -9.851 34.566 0.978 -1.419 -0.955 "C1'" NOH 10 NOH "C2'" "C2'" C 0 1 N N N 99.827 -9.499 33.749 0.890 -2.566 0.071 "C2'" NOH 11 NOH "C3'" "C3'" C 0 1 N N S 99.646 -7.990 33.740 -0.454 -2.321 0.799 "C3'" NOH 12 NOH "O3'" "O3'" O 0 1 N N N 99.805 -7.398 35.030 -1.145 -3.552 1.021 "O3'" NOH 13 NOH "O4'" "O4'" O 0 1 N N N 97.604 -8.860 34.265 -0.183 -0.591 -0.776 "O4'" NOH 14 NOH "C4'" "C4'" C 0 1 N N R 98.169 -7.821 33.470 -1.217 -1.434 -0.217 "C4'" NOH 15 NOH "C5'" "C5'" C 0 1 N N N 97.818 -7.983 32.016 -2.276 -0.589 0.494 "C5'" NOH 16 NOH "O5'" "O5'" O 0 1 N N N 98.176 -6.809 31.315 -3.041 0.131 -0.475 "O5'" NOH 17 NOH P P P 0 1 N N N 98.933 -6.903 29.920 -4.246 1.123 -0.081 P NOH 18 NOH OP1 OP1 O 0 1 N N N 99.167 -5.393 29.753 -4.963 1.656 -1.420 OP1 NOH 19 NOH OP2 OP2 O 0 1 N N N 97.955 -7.510 28.850 -5.231 0.396 0.751 OP2 NOH 20 NOH OP3 OP3 O 0 1 N N N 100.234 -7.623 30.143 -3.662 2.373 0.749 OP3 NOH 21 NOH H1 H1 H 0 1 N N N 96.646 -15.676 34.453 6.245 1.630 -0.619 H1 NOH 22 NOH H2 H2 H 0 1 N N N 94.794 -15.971 33.175 6.460 2.807 1.339 H2 NOH 23 NOH H3 H3 H 0 1 N N N 95.408 -12.603 32.802 5.082 0.163 -2.170 H3 NOH 24 NOH H4 H4 H 0 1 N N N 96.513 -10.487 33.131 3.065 -1.162 -2.583 H4 NOH 25 NOH H5 H5 H 0 1 N N N 98.897 -9.742 35.625 0.990 -1.827 -1.966 H5 NOH 26 NOH H6 H6 H 0 1 N N N 99.785 -9.929 32.738 0.880 -3.531 -0.435 H6 NOH 27 NOH H7 H7 H 0 1 N N N 100.764 -9.803 34.238 1.722 -2.514 0.774 H7 NOH 28 NOH H8 H8 H 0 1 N N N 100.262 -7.511 32.965 -0.297 -1.791 1.738 H8 NOH 29 NOH H9 H9 H 0 1 N N N 100.716 -7.455 35.295 -0.664 -4.178 1.579 H9 NOH 30 NOH H10 H10 H 0 1 N N N 97.839 -6.833 33.824 -1.672 -2.046 -0.996 H10 NOH 31 NOH H11 H11 H 0 1 N N N 96.736 -8.155 31.916 -2.936 -1.240 1.067 H11 NOH 32 NOH H12 H12 H 0 1 N N N 98.366 -8.841 31.599 -1.787 0.116 1.166 H12 NOH 33 NOH H13 H13 H 0 1 N N N 98.667 -5.075 29.011 -5.700 2.260 -1.258 H13 NOH 34 NOH H14 H14 H 0 1 N N N 100.278 -8.382 29.573 -3.009 2.896 0.264 H14 NOH 35 # 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 NOH OP2 P DOUB N N 1 NOH OP1 P SING N N 2 NOH P OP3 SING N N 3 NOH P "O5'" SING N N 4 NOH "O5'" "C5'" SING N N 5 NOH "C5'" "C4'" SING N N 6 NOH O4 N4 SING N N 7 NOH C5 C6 DOUB N N 8 NOH C5 C4 SING N N 9 NOH "C4'" "C3'" SING N N 10 NOH "C4'" "O4'" SING N N 11 NOH C6 N1 SING N N 12 NOH "C3'" "C2'" SING N N 13 NOH "C3'" "O3'" SING N N 14 NOH "C2'" "C1'" SING N N 15 NOH N4 C4 SING N N 16 NOH C4 N3 DOUB N N 17 NOH "O4'" "C1'" SING N N 18 NOH N1 "C1'" SING N N 19 NOH N1 C2 SING N N 20 NOH N3 C2 SING N N 21 NOH C2 O2 DOUB N N 22 NOH N4 H1 SING N N 23 NOH O4 H2 SING N N 24 NOH C5 H3 SING N N 25 NOH C6 H4 SING N N 26 NOH "C1'" H5 SING N N 27 NOH "C2'" H6 SING N N 28 NOH "C2'" H7 SING N N 29 NOH "C3'" H8 SING N N 30 NOH "O3'" H9 SING N N 31 NOH "C4'" H10 SING N N 32 NOH "C5'" H11 SING N N 33 NOH "C5'" H12 SING N N 34 NOH OP1 H13 SING N N 35 NOH OP3 H14 SING N N 36 # 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 NOH SMILES ACDLabs 12.01 "O=P(O)(O)OCC2OC(N1C(=O)N=C(NO)C=C1)CC2O" NOH InChI InChI 1.03 "InChI=1S/C9H14N3O8P/c13-5-3-8(20-6(5)4-19-21(16,17)18)12-2-1-7(11-15)10-9(12)14/h1-2,5-6,8,13,15H,3-4H2,(H,10,11,14)(H2,16,17,18)/t5-,6+,8+/m0/s1" NOH InChIKey InChI 1.03 YKOWBJJOJNGCAD-SHYZEUOFSA-N NOH SMILES_CANONICAL CACTVS 3.370 "ONC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2" NOH SMILES CACTVS 3.370 "ONC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2" NOH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NO)COP(=O)(O)O)O" NOH SMILES "OpenEye OEToolkits" 1.7.6 "C1C(C(OC1N2C=CC(=NC2=O)NO)COP(=O)(O)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 NOH "SYSTEMATIC NAME" ACDLabs 12.01 ;2'-deoxy-N-hydroxycytidine 5'-(dihydrogen phosphate) ; NOH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3S,5R)-3-oxidanyl-5-[4-(oxidanylamino)-2-oxidanylidene-pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NOH "Create component" 2012-04-13 RCSB NOH "Initial release" 2013-04-10 RCSB #