data_4YP
#

_chem_comp.id                                   4YP
_chem_comp.name                                 "2-amino-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H25 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        rhodoquinone-2
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2015-06-26
_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                       303.396
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    4YP
_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       5C2T
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
4YP  CAB  C1   C  0  1  N  N  N   -1.777  59.507   -7.831   6.478   1.638  -1.364  CAB  4YP   1  
4YP  CAO  C2   C  0  1  N  N  N   -2.030  60.580   -8.901   5.086   1.246  -0.941  CAO  4YP   2  
4YP  CAC  C3   C  0  1  N  N  N   -1.128  60.624  -10.138   3.890   1.888  -1.595  CAC  4YP   3  
4YP  CAI  C4   C  0  1  N  N  N   -3.182  61.593   -8.726   4.915   0.345  -0.004  CAI  4YP   4  
4YP  CAK  C5   C  0  1  N  N  N   -3.455  62.666   -9.797   3.530   0.039   0.502  CAK  4YP   5  
4YP  CAM  C6   C  0  1  N  N  N   -4.843  63.309   -9.603   3.258  -1.461   0.368  CAM  4YP   6  
4YP  CAP  C7   C  0  1  N  N  N   -5.867  62.892  -10.697   1.872  -1.767   0.875  CAP  4YP   7  
4YP  CAD  C8   C  0  1  N  N  N   -5.985  63.726  -11.980   1.643  -2.004   2.346  CAD  4YP   8  
4YP  CAJ  C9   C  0  1  N  N  N   -6.812  61.703  -10.424   0.867  -1.828   0.038  CAJ  4YP   9  
4YP  CAL  C10  C  0  1  N  N  N   -7.901  61.198  -11.416  -0.496  -2.246   0.525  CAL  4YP  10  
4YP  CAS  C11  C  0  1  N  N  N   -9.236  61.416  -10.918  -1.508  -1.193   0.153  CAS  4YP  11  
4YP  CAV  C12  C  0  1  N  N  N   -9.587  61.228   -9.423  -1.708  -0.020   1.032  CAV  4YP  12  
4YP  OAH  O1   O  0  1  N  N  N   -8.737  60.875   -8.619  -1.057   0.093   2.052  OAH  4YP  13  
4YP  CAQ  C13  C  0  1  N  N  N  -10.271  61.802  -11.780  -2.218  -1.319  -0.974  CAQ  4YP  14  
4YP  CAE  C14  C  0  1  N  N  N  -10.006  61.990  -13.128  -2.005  -2.513  -1.868  CAE  4YP  15  
4YP  CAU  C15  C  0  1  N  N  N  -11.696  62.055  -11.257  -3.212  -0.288  -1.344  CAU  4YP  16  
4YP  OAG  O2   O  0  1  N  N  N  -12.589  62.402  -12.020  -3.856  -0.404  -2.367  OAG  4YP  17  
4YP  CAR  C16  C  0  1  N  N  N  -12.000  61.874   -9.774  -3.421   0.884  -0.466  CAR  4YP  18  
4YP  NAF  N1   N  0  1  N  N  N  -13.229  62.082   -9.297  -4.353   1.854  -0.810  NAF  4YP  19  
4YP  CAT  C17  C  0  1  N  N  N  -11.008  61.475   -8.912  -2.695   1.011   0.672  CAT  4YP  20  
4YP  OAN  O3   O  0  1  N  N  N  -11.303  61.312   -7.578  -2.879   2.088   1.480  OAN  4YP  21  
4YP  CAA  C18  C  0  1  N  N  N  -11.897  60.055   -7.199  -1.786   3.001   1.602  CAA  4YP  22  
4YP  H1   H1   H  0  1  N  N  N   -2.510  59.619   -7.018   7.004   0.762  -1.742  H1   4YP  23  
4YP  H2   H2   H  0  1  N  N  N   -1.879  58.509   -8.282   6.420   2.394  -2.147  H2   4YP  24  
4YP  H3   H3   H  0  1  N  N  N   -0.761  59.625   -7.427   7.017   2.044  -0.507  H3   4YP  25  
4YP  H4   H4   H  0  1  N  N  N   -0.375  59.825  -10.072   3.343   2.474  -0.857  H4   4YP  26  
4YP  H5   H5   H  0  1  N  N  N   -1.738  60.479  -11.042   4.224   2.541  -2.402  H5   4YP  27  
4YP  H6   H6   H  0  1  N  N  N   -0.623  61.600  -10.189   3.238   1.114  -2.000  H6   4YP  28  
4YP  H7   H7   H  0  1  N  N  N   -3.803  61.549   -7.843   5.768  -0.177   0.404  H7   4YP  29  
4YP  H8   H8   H  0  1  N  N  N   -3.412  62.199  -10.792   3.453   0.330   1.550  H8   4YP  30  
4YP  H9   H9   H  0  1  N  N  N   -2.685  63.448   -9.726   2.797   0.595  -0.083  H9   4YP  31  
4YP  H10  H10  H  0  1  N  N  N   -4.729  64.403   -9.629   3.334  -1.752  -0.679  H10  4YP  32  
4YP  H11  H11  H  0  1  N  N  N   -5.236  63.005   -8.622   3.990  -2.016   0.954  H11  4YP  33  
4YP  H12  H12  H  0  1  N  N  N   -5.222  64.518  -11.975   1.318  -3.033   2.502  H12  4YP  34  
4YP  H13  H13  H  0  1  N  N  N   -5.833  63.076  -12.855   2.570  -1.829   2.891  H13  4YP  35  
4YP  H14  H14  H  0  1  N  N  N   -6.985  64.181  -12.031   0.874  -1.321   2.708  H14  4YP  36  
4YP  H15  H15  H  0  1  N  N  N   -6.711  61.186   -9.481   1.015  -1.579  -1.003  H15  4YP  37  
4YP  H16  H16  H  0  1  N  N  N   -7.757  60.120  -11.582  -0.773  -3.194   0.064  H16  4YP  38  
4YP  H17  H17  H  0  1  N  N  N   -7.787  61.734  -12.370  -0.475  -2.362   1.609  H17  4YP  39  
4YP  H18  H18  H  0  1  N  N  N   -8.948  61.767  -13.329  -2.667  -2.444  -2.731  H18  4YP  40  
4YP  H19  H19  H  0  1  N  N  N  -10.642  61.318  -13.724  -0.969  -2.535  -2.205  H19  4YP  41  
4YP  H20  H20  H  0  1  N  N  N  -10.219  63.034  -13.401  -2.226  -3.426  -1.313  H20  4YP  42  
4YP  H21  H21  H  0  1  N  N  N  -13.237  61.916   -8.311  -4.919   1.728  -1.587  H21  4YP  43  
4YP  H22  H22  H  0  1  N  N  N  -13.501  63.027   -9.478  -4.437   2.657  -0.273  H22  4YP  44  
4YP  H23  H23  H  0  1  N  N  N  -12.083  60.049   -6.115  -1.599   3.475   0.638  H23  4YP  45  
4YP  H24  H24  H  0  1  N  N  N  -12.848  59.923   -7.735  -2.032   3.765   2.340  H24  4YP  46  
4YP  H25  H25  H  0  1  N  N  N  -11.213  59.233   -7.458  -0.895   2.461   1.921  H25  4YP  47  
#   #
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
4YP  CAE  CAQ  SING  N  N   1  
4YP  OAG  CAU  DOUB  N  N   2  
4YP  CAD  CAP  SING  N  N   3  
4YP  CAQ  CAU  SING  N  N   4  
4YP  CAQ  CAS  DOUB  N  N   5  
4YP  CAL  CAS  SING  N  N   6  
4YP  CAL  CAJ  SING  N  N   7  
4YP  CAU  CAR  SING  N  N   8  
4YP  CAS  CAV  SING  N  N   9  
4YP  CAP  CAJ  DOUB  N  E  10  
4YP  CAP  CAM  SING  N  N  11  
4YP  CAC  CAO  SING  N  N  12  
4YP  CAK  CAM  SING  N  N  13  
4YP  CAK  CAI  SING  N  N  14  
4YP  CAR  NAF  SING  N  N  15  
4YP  CAR  CAT  DOUB  N  N  16  
4YP  CAV  CAT  SING  N  N  17  
4YP  CAV  OAH  DOUB  N  N  18  
4YP  CAT  OAN  SING  N  N  19  
4YP  CAO  CAI  DOUB  N  N  20  
4YP  CAO  CAB  SING  N  N  21  
4YP  OAN  CAA  SING  N  N  22  
4YP  CAB  H1   SING  N  N  23  
4YP  CAB  H2   SING  N  N  24  
4YP  CAB  H3   SING  N  N  25  
4YP  CAC  H4   SING  N  N  26  
4YP  CAC  H5   SING  N  N  27  
4YP  CAC  H6   SING  N  N  28  
4YP  CAI  H7   SING  N  N  29  
4YP  CAK  H8   SING  N  N  30  
4YP  CAK  H9   SING  N  N  31  
4YP  CAM  H10  SING  N  N  32  
4YP  CAM  H11  SING  N  N  33  
4YP  CAD  H12  SING  N  N  34  
4YP  CAD  H13  SING  N  N  35  
4YP  CAD  H14  SING  N  N  36  
4YP  CAJ  H15  SING  N  N  37  
4YP  CAL  H16  SING  N  N  38  
4YP  CAL  H17  SING  N  N  39  
4YP  CAE  H18  SING  N  N  40  
4YP  CAE  H19  SING  N  N  41  
4YP  CAE  H20  SING  N  N  42  
4YP  NAF  H21  SING  N  N  43  
4YP  NAF  H22  SING  N  N  44  
4YP  CAA  H23  SING  N  N  45  
4YP  CAA  H24  SING  N  N  46  
4YP  CAA  H25  SING  N  N  47  
#   #
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
4YP  SMILES            ACDLabs               12.01  "CC(=[C@H]CCC(=[C@H]CC=1C(C(=C(C(C=1C)=O)N)OC)=O)C)C"  
4YP  InChI             InChI                 1.03   "InChI=1S/C18H25NO3/c1-11(2)7-6-8-12(3)9-10-14-13(4)16(20)15(19)18(22-5)17(14)21/h7,9H,6,8,10,19H2,1-5H3/b12-9+"  
4YP  InChIKey          InChI                 1.03   WWFOMDYINFXROF-FMIVXFBMSA-N  
4YP  SMILES_CANONICAL  CACTVS                3.385  "COC1=C(N)C(=O)C(=C(C/C=C(C)/CCC=C(C)C)C1=O)C"  
4YP  SMILES            CACTVS                3.385  "COC1=C(N)C(=O)C(=C(CC=C(C)CCC=C(C)C)C1=O)C"  
4YP  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "CC1=C(C(=O)C(=C(C1=O)N)OC)C/C=C(\C)/CCC=C(C)C"  
4YP  SMILES            "OpenEye OEToolkits"  1.9.2  "CC1=C(C(=O)C(=C(C1=O)N)OC)CC=C(C)CCC=C(C)C"  
#   #
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
4YP  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-amino-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione"  
4YP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.9.2  "2-azanyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-6-methyl-cyclohexa-2,5-diene-1,4-dione"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
4YP  "Create component"  2015-06-26  PDBJ  
4YP  "Initial release"   2015-08-05  RCSB  
4YP  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     4YP
_pdbx_chem_comp_synonyms.name        rhodoquinone-2
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
