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 
# 
