data_C6P
#

_chem_comp.id                                   C6P
_chem_comp.name                                 "N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-CYSTEINE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H17 N2 O7 P S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "4-((1-CARBOXY-2-THIOL-ETHYLAMINO)-METHYL)-3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDINIUM"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2006-09-22
_chem_comp.pdbx_modified_date                   2021-03-01
_chem_comp.pdbx_ambiguous_flag                  ?
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       352.301
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    C6P
_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       ?
_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
C6P  N     N     N  0  1  N  N  N  48.646  61.362  18.989   4.110  -1.644  -0.915  N     C6P   1  
C6P  C     C     C  0  1  N  N  N  46.986  62.645  17.875   1.981  -2.028  -2.073  C     C6P   2  
C6P  O     O     O  0  1  N  N  N  46.755  63.060  16.730   1.226  -2.527  -1.247  O     C6P   3  
C6P  P     P     P  0  1  N  N  N  51.715  56.105  19.260  -0.133   0.705   1.385  P     C6P   4  
C6P  OP3   OP3   O  0  1  N  N  N  51.019  55.049  20.041  -0.354   0.103   2.869  OP3   C6P   5  
C6P  OP1   OP1   O  0  1  N  N  N  53.153  55.826  19.059  -0.263  -0.596   0.433  OP1   C6P   6  
C6P  OP2   OP2   O  0  1  N  N  N  51.023  56.511  18.022  -1.029   1.851   1.017  OP2   C6P   7  
C6P  OP4   OP4   O  0  1  N  N  N  51.651  57.411  20.171   1.450   1.028   1.332  OP4   C6P   8  
C6P  C5M   C5M   C  0  1  N  N  N  50.447  57.808  20.807   2.362  -0.011   1.667  C5M   C6P   9  
C6P  C5    C5    C  0  1  Y  N  N  50.572  59.189  21.434   3.757   0.497   1.553  C5    C6P  10  
C6P  C6    C6    C  0  1  Y  N  N  51.097  59.273  22.855   4.376   1.078   2.649  C6    C6P  11  
C6P  N1    N1    N  0  1  Y  N  N  51.194  60.592  23.438   5.637   1.565   2.636  N1    C6P  12  
C6P  C2    C2    C  0  1  Y  N  N  50.837  61.815  22.768   6.307   1.464   1.466  C2    C6P  13  
C6P  C2A   C2A   C  0  1  N  N  N  50.990  63.143  23.489   7.699   2.006   1.464  C2A   C6P  14  
C6P  C3    C3    C  0  1  Y  N  N  50.302  61.773  21.358   5.779   0.902   0.315  C3    C6P  15  
C6P  O3    O3    O  0  1  N  N  N  49.941  62.985  20.720   6.508   0.832  -0.830  O3    C6P  16  
C6P  C4    C4    C  0  1  Y  N  N  50.156  60.433  20.666   4.482   0.414   0.374  C4    C6P  17  
C6P  C4A   C4A   C  0  1  N  N  N  49.616  60.320  19.245   3.863  -0.205  -0.846  C4A   C6P  18  
C6P  CA    CA    C  0  1  N  N  S  47.524  61.251  18.065   3.487  -2.232  -2.074  CA    C6P  19  
C6P  OXT   OXT   O  0  1  N  N  N  46.699  63.474  18.683   1.546  -1.246  -3.090  OXT   C6P  20  
C6P  CB    CB    C  0  1  N  N  N  46.414  60.380  18.656   3.874  -3.703  -2.248  CB    C6P  21  
C6P  SG    SG    S  0  1  N  N  N  46.155  58.755  17.900   3.283  -4.439  -3.809  SG    C6P  22  
C6P  HN    HN    H  0  1  N  N  N  49.185  62.128  18.639   5.123  -1.799  -0.945  HN    C6P  23  
C6P  HOP3  HOP3  H  0  0  N  N  N  50.871  54.291  19.488  -1.265  -0.110   3.164  HOP3  C6P  24  
C6P  HOP1  HOP1  H  0  0  N  N  N  53.337  55.766  18.129  -1.156  -0.942   0.222  HOP1  C6P  25  
C6P  H5M1  1H5M  H  0  0  N  N  N  49.642  57.832  20.057   2.187  -0.861   0.993  H5M1  C6P  26  
C6P  H5M2  2H5M  H  0  0  N  N  N  50.225  57.085  21.606   2.145  -0.353   2.689  H5M2  C6P  27  
C6P  H6    H6    H  0  1  N  N  N  51.385  58.389  23.405   3.863   1.173   3.601  H6    C6P  28  
C6P  H2A1  1H2A  H  0  0  N  N  N  51.027  62.969  24.575   7.877   2.601   2.368  H2A1  C6P  29  
C6P  H2A2  2H2A  H  0  0  N  N  N  51.921  63.631  23.164   8.439   1.198   1.426  H2A2  C6P  30  
C6P  H2A3  3H2A  H  0  0  N  N  N  50.133  63.790  23.251   7.875   2.642   0.587  H2A3  C6P  31  
C6P  HO3   HO3   H  0  1  N  N  N  49.860  63.673  21.370   7.355   0.386  -0.665  HO3   C6P  32  
C6P  H4A1  1H4A  H  0  0  N  N  N  49.134  59.339  19.119   2.779  -0.048  -0.851  H4A1  C6P  33  
C6P  H4A2  2H4A  H  0  0  N  N  N  50.451  60.427  18.536   4.261   0.247  -1.761  H4A2  C6P  34  
C6P  HA    HA    H  0  1  N  N  N  47.855  60.794  17.120   3.870  -1.662  -2.928  HA    C6P  35  
C6P  HOXT  HOXT  H  0  0  N  N  N  46.365  64.245  18.241   0.571  -1.136  -3.078  HOXT  C6P  36  
C6P  HB1   1HB   H  0  1  N  N  N  45.473  60.940  18.548   3.456  -4.298  -1.429  HB1   C6P  37  
C6P  HB2   2HB   H  0  1  N  N  N  46.727  60.173  19.690   4.963  -3.818  -2.219  HB2   C6P  38  
C6P  HSG   HSG   H  0  1  N  N  N  46.093  58.882  16.608   2.843  -3.291  -4.339  HSG   C6P  39  
#   #
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
C6P  N    CA    SING  N  N   1  
C6P  N    C4A   SING  N  N   2  
C6P  N    HN    SING  N  N   3  
C6P  C    O     DOUB  N  N   4  
C6P  C    CA    SING  N  N   5  
C6P  C    OXT   SING  N  N   6  
C6P  P    OP2   DOUB  N  N   7  
C6P  P    OP1   SING  N  N   8  
C6P  P    OP3   SING  N  N   9  
C6P  P    OP4   SING  N  N  10  
C6P  OP3  HOP3  SING  N  N  11  
C6P  OP1  HOP1  SING  N  N  12  
C6P  OP4  C5M   SING  N  N  13  
C6P  C5M  C5    SING  N  N  14  
C6P  C5M  H5M1  SING  N  N  15  
C6P  C5M  H5M2  SING  N  N  16  
C6P  C5   C4    SING  Y  N  17  
C6P  C5   C6    DOUB  Y  N  18  
C6P  C6   N1    SING  Y  N  19  
C6P  C6   H6    SING  N  N  20  
C6P  N1   C2    DOUB  Y  N  21  
C6P  C2   C3    SING  Y  N  22  
C6P  C2   C2A   SING  N  N  23  
C6P  C2A  H2A1  SING  N  N  24  
C6P  C2A  H2A2  SING  N  N  25  
C6P  C2A  H2A3  SING  N  N  26  
C6P  C3   C4    DOUB  Y  N  27  
C6P  C3   O3    SING  N  N  28  
C6P  O3   HO3   SING  N  N  29  
C6P  C4   C4A   SING  N  N  30  
C6P  C4A  H4A1  SING  N  N  31  
C6P  C4A  H4A2  SING  N  N  32  
C6P  CA   CB    SING  N  N  33  
C6P  CA   HA    SING  N  N  34  
C6P  OXT  HOXT  SING  N  N  35  
C6P  CB   SG    SING  N  N  36  
C6P  CB   HB1   SING  N  N  37  
C6P  CB   HB2   SING  N  N  38  
C6P  SG   HSG   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
C6P  SMILES            ACDLabs               10.04  "O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CS"  
C6P  SMILES_CANONICAL  CACTVS                3.341  "Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CS)C(O)=O)c1O"  
C6P  SMILES            CACTVS                3.341  "Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CS)C(O)=O)c1O"  
C6P  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CS)C(=O)O)O"  
C6P  SMILES            "OpenEye OEToolkits"  1.5.0  "Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CS)C(=O)O)O"  
C6P  InChI             InChI                 1.03   "InChI=1S/C11H17N2O7PS/c1-6-10(14)8(3-13-9(5-22)11(15)16)7(2-12-6)4-20-21(17,18)19/h2,9,13-14,22H,3-5H2,1H3,(H,15,16)(H2,17,18,19)/t9-/m0/s1"  
C6P  InChIKey          InChI                 1.03   FPVGQJHHLSVHOT-VIFPVBQESA-N  
#   #
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
C6P  "SYSTEMATIC NAME"  ACDLabs               10.04  "N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-cysteine"  
C6P  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(2R)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-sulfanyl-propanoic 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
C6P  "Create component"   2006-09-22  RCSB  
C6P  "Modify descriptor"  2011-06-04  RCSB  
C6P  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     C6P
_pdbx_chem_comp_synonyms.name        "4-((1-CARBOXY-2-THIOL-ETHYLAMINO)-METHYL)-3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDINIUM"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
