data_NMN
#

_chem_comp.id                                   NMN
_chem_comp.name                                 "BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H16 N2 O8 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "NICOTINAMIDE MONONUCLEOTIDE"
_chem_comp.pdbx_formal_charge                   1
_chem_comp.pdbx_initial_date                    2001-01-24
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       335.227
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NMN
_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       1HYB
_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
NMN  O3P   O3P   O  0  1  N  N  N  29.849  22.052  43.664  -4.348  -1.543  -1.192  O3P   NMN   1  
NMN  P     P     P  0  1  N  N  N  28.564  21.903  42.909  -4.573  -1.021   0.175  P     NMN   2  
NMN  O1P   O1P   O  0  1  N  N  N  28.140  20.503  43.107  -5.121  -2.205   1.118  O1P   NMN   3  
NMN  O2P   O2P   O  0  1  N  N  N  27.606  22.943  43.376  -5.656   0.169   0.124  O2P   NMN   4  
NMN  O5R   O5R   O  0  1  N  N  N  29.183  22.081  41.490  -3.187  -0.460   0.770  O5R   NMN   5  
NMN  C5R   C5R   C  0  1  N  N  N  28.864  23.194  40.668  -2.694   0.500  -0.167  C5R   NMN   6  
NMN  C4R   C4R   C  0  1  N  N  R  29.696  22.965  39.425  -1.370   1.075   0.340  C4R   NMN   7  
NMN  O4R   O4R   O  0  1  N  N  N  29.748  24.242  38.714  -0.349   0.054   0.353  O4R   NMN   8  
NMN  C3R   C3R   C  0  1  N  N  S  31.171  22.582  39.669  -0.840   2.151  -0.633  C3R   NMN   9  
NMN  O3R   O3R   O  0  1  N  N  N  31.591  21.554  38.750  -1.175   3.459  -0.166  O3R   NMN  10  
NMN  C2R   C2R   C  0  1  N  N  R  31.890  23.892  39.406   0.694   1.946  -0.621  C2R   NMN  11  
NMN  O2R   O2R   O  0  1  N  N  N  33.257  23.650  39.038   1.352   3.123  -0.148  O2R   NMN  12  
NMN  C1R   C1R   C  0  1  N  N  R  31.066  24.434  38.277   0.905   0.769   0.357  C1R   NMN  13  
NMN  N1    N1    N  1  1  Y  N  N  31.356  25.836  38.033   1.988  -0.098  -0.116  N1    NMN  14  
NMN  C2    C2    C  0  1  Y  N  N  32.323  26.178  37.090   3.175  -0.001   0.445  C2    NMN  15  
NMN  C3    C3    C  0  1  Y  N  N  32.803  27.565  36.948   4.231  -0.806   0.016  C3    NMN  16  
NMN  C7    C7    C  0  1  N  N  N  33.930  27.772  36.017   5.566  -0.693   0.641  C7    NMN  17  
NMN  O7    O7    O  0  1  N  N  N  34.377  28.939  35.909   5.752   0.110   1.534  O7    NMN  18  
NMN  N7    N7    N  0  1  N  N  N  34.467  26.773  35.300   6.575  -1.480   0.221  N7    NMN  19  
NMN  C4    C4    C  0  1  Y  N  N  32.036  28.670  37.634   4.002  -1.728  -1.014  C4    NMN  20  
NMN  C5    C5    C  0  1  Y  N  N  30.962  28.146  38.541   2.735  -1.794  -1.565  C5    NMN  21  
NMN  C6    C6    C  0  1  Y  N  N  30.674  26.871  38.738   1.744  -0.957  -1.087  C6    NMN  22  
NMN  H1PO  OH1P  H  0  0  N  N  N  27.325  20.408  42.628  -5.951  -2.513   0.727  H1PO  NMN  23  
NMN  H2PO  OH2P  H  0  0  N  N  N  26.791  22.848  42.897  -5.773   0.480   1.032  H2PO  NMN  24  
NMN  H5R1  1H5R  H  0  0  N  N  N  27.774  23.329  40.475  -3.420   1.304  -0.280  H5R1  NMN  25  
NMN  H5R2  2H5R  H  0  0  N  N  N  29.020  24.186  41.152  -2.534   0.017  -1.131  H5R2  NMN  26  
NMN  H4RC  CH4R  H  0  0  N  N  N  29.213  22.116  38.885  -1.498   1.497   1.338  H4RC  NMN  27  
NMN  H3RC  CH3R  H  0  0  N  N  N  31.370  22.164  40.683  -1.239   1.990  -1.635  H3RC  NMN  28  
NMN  H3RO  OH3R  H  0  0  N  N  N  32.498  21.318  38.900  -0.820   4.086  -0.811  H3RO  NMN  29  
NMN  H2RC  CH2R  H  0  0  N  N  N  31.964  24.587  40.274   1.052   1.684  -1.616  H2RC  NMN  30  
NMN  H2RO  OH2R  H  0  0  N  N  N  33.707  24.470  38.873   1.133   3.834  -0.766  H2RO  NMN  31  
NMN  H1RC  CH1R  H  0  0  N  N  N  31.272  23.928  37.305   1.127   1.142   1.357  H1RC  NMN  32  
NMN  HC2   HC2   H  0  1  N  N  N  32.705  25.356  36.460   3.337   0.715   1.238  HC2   NMN  33  
NMN  HN71  1HN7  H  0  0  N  N  N  34.103  25.824  35.387   7.451  -1.406   0.631  HN71  NMN  34  
NMN  HN72  2HN7  H  0  0  N  N  N  35.245  26.916  34.656   6.425  -2.124  -0.489  HN72  NMN  35  
NMN  HC4   HC4   H  0  1  N  N  N  32.238  29.744  37.488   4.795  -2.370  -1.368  HC4   NMN  36  
NMN  HC5   HC5   H  0  1  N  N  N  30.294  28.784  39.144   2.523  -2.493  -2.361  HC5   NMN  37  
NMN  HC6   HC6   H  0  1  N  N  N  29.879  26.674  39.477   0.754  -1.007  -1.515  HC6   NMN  38  
#   #
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
NMN  O3P  P     DOUB  N  N   1  
NMN  P    O1P   SING  N  N   2  
NMN  P    O2P   SING  N  N   3  
NMN  P    O5R   SING  N  N   4  
NMN  O1P  H1PO  SING  N  N   5  
NMN  O2P  H2PO  SING  N  N   6  
NMN  O5R  C5R   SING  N  N   7  
NMN  C5R  C4R   SING  N  N   8  
NMN  C5R  H5R1  SING  N  N   9  
NMN  C5R  H5R2  SING  N  N  10  
NMN  C4R  O4R   SING  N  N  11  
NMN  C4R  C3R   SING  N  N  12  
NMN  C4R  H4RC  SING  N  N  13  
NMN  O4R  C1R   SING  N  N  14  
NMN  C3R  O3R   SING  N  N  15  
NMN  C3R  C2R   SING  N  N  16  
NMN  C3R  H3RC  SING  N  N  17  
NMN  O3R  H3RO  SING  N  N  18  
NMN  C2R  O2R   SING  N  N  19  
NMN  C2R  C1R   SING  N  N  20  
NMN  C2R  H2RC  SING  N  N  21  
NMN  O2R  H2RO  SING  N  N  22  
NMN  C1R  N1    SING  N  N  23  
NMN  C1R  H1RC  SING  N  N  24  
NMN  N1   C2    DOUB  Y  N  25  
NMN  N1   C6    SING  Y  N  26  
NMN  C2   C3    SING  Y  N  27  
NMN  C2   HC2   SING  N  N  28  
NMN  C3   C7    SING  N  N  29  
NMN  C3   C4    DOUB  Y  N  30  
NMN  C7   O7    DOUB  N  N  31  
NMN  C7   N7    SING  N  N  32  
NMN  N7   HN71  SING  N  N  33  
NMN  N7   HN72  SING  N  N  34  
NMN  C4   C5    SING  Y  N  35  
NMN  C4   HC4   SING  N  N  36  
NMN  C5   C6    DOUB  Y  N  37  
NMN  C5   HC5   SING  N  N  38  
NMN  C6   HC6   SING  N  N  39  
#   #
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
NMN  SMILES            ACDLabs               10.04  "O=C(c1ccc[n+](c1)C2OC(C(O)C2O)COP(=O)(O)O)N"  
NMN  SMILES_CANONICAL  CACTVS                3.341  "NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O"  
NMN  SMILES            CACTVS                3.341  "NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O"  
NMN  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N"  
NMN  SMILES            "OpenEye OEToolkits"  1.5.0  "c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)N"  
NMN  InChI             InChI                 1.03   "InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9-,11-/m1/s1"  
NMN  InChIKey          InChI                 1.03   DAYLJWODMCOQEW-TURQNECASA-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
NMN  "SYSTEMATIC NAME"  ACDLabs               10.04  "3-carbamoyl-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium"  
NMN  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-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
NMN  "Create component"   2001-01-24  RCSB  
NMN  "Modify descriptor"  2011-06-04  RCSB  
NMN  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     NMN
_pdbx_chem_comp_synonyms.name        "NICOTINAMIDE MONONUCLEOTIDE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
