data_LBV
# 
_chem_comp.id                                    LBV 
_chem_comp.name                                  
"3-{(2Z)-2-{[3-(2-CARBOXYETHYL)-5-{(Z)-[(3E,4S)-3-ETHYLIDENE-4-METHYL-5-OXOPYRROLIDIN-2-YLIDENE]METHYL}-4-METHYL-1H-PYRROL-2-YL]METHYLENE}-4-METHYL-5-[(Z)-(3-METHYL-5-OXO-4-VINYL-1,5-DIHYDRO-2H-PYRROL-2-YLIDENE)METHYL]-2H-PYRROL-3-YL}PROPANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H36 N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2(R),3(E)- PHYTOCHROMOBILIN" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-12-22 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        584.662 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LBV 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_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                  EBI 
# 
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 
LBV CBC  CBC  C 0 1 N N N 23.368 -10.026 24.976 -4.569  7.226  15.605 CBC  LBV 1  
LBV CAC  CAC  C 0 1 N N N 22.466 -9.687  23.813 -4.793  6.952  14.157 CAC  LBV 2  
LBV C3C  C3C  C 0 1 N N N 22.879 -9.122  22.584 -4.058  6.097  13.434 C3C  LBV 3  
LBV C4C  C4C  C 0 1 N N N 21.846 -8.876  21.561 -4.211  5.778  12.031 C4C  LBV 4  
LBV N_C  N_C  N 0 1 N N N 22.635 -8.742  20.394 -3.274  4.841  11.705 N_C  LBV 5  
LBV C1C  C1C  C 0 1 N N N 23.768 -9.467  20.708 -2.464  4.478  12.767 C1C  LBV 6  
LBV O_C  O_C  O 0 1 N N N 24.717 -9.395  19.920 -1.548  3.669  12.747 O_C  LBV 7  
LBV C2C  C2C  C 0 1 N N S 24.130 -9.693  22.042 -2.910  5.274  13.986 C2C  LBV 8  
LBV CMC  CMC  C 0 1 N N N 25.352 -8.849  22.417 -1.753  6.102  14.529 CMC  LBV 9  
LBV CHD  CHD  C 0 1 N N N 20.849 -7.959  21.785 -5.098  6.274  11.135 CHD  LBV 10 
LBV C1D  C1D  C 0 1 Y N N 19.755 -7.483  20.900 -5.182  5.909  9.782  C1D  LBV 11 
LBV N_D  N_D  N 0 1 Y N N 19.765 -7.542  19.519 -6.028  4.886  9.444  N_D  LBV 12 
LBV C4D  C4D  C 0 1 Y N N 18.583 -6.918  19.174 -5.959  4.694  8.102  C4D  LBV 13 
LBV C3D  C3D  C 0 1 Y N N 17.855 -6.460  20.309 -5.081  5.576  7.557  C3D  LBV 14 
LBV CAD  CAD  C 0 1 N N N 16.525 -5.736  20.301 -4.713  5.705  6.131  CAD  LBV 15 
LBV CBD  CBD  C 0 1 N N N 16.772 -4.229  20.044 -5.598  6.682  5.338  CBD  LBV 16 
LBV CGD  CGD  C 0 1 N N N 15.494 -3.430  20.206 -5.190  6.744  3.886  CGD  LBV 17 
LBV O2D  O2D  O 0 1 N N N 15.418 -2.574  21.151 -5.919  7.637  3.171  O2D  LBV 18 
LBV O1D  O1D  O 0 1 N N N 14.544 -3.661  19.414 -4.281  6.080  3.404  O1D  LBV 19 
LBV C2D  C2D  C 0 1 Y N N 18.585 -6.813  21.402 -4.579  6.357  8.627  C2D  LBV 20 
LBV CMD  CMD  C 0 1 N N N 18.219 -6.517  22.848 -3.591  7.452  8.523  CMD  LBV 21 
LBV CHA  CHA  C 0 1 N N N 18.082 -6.724  17.849 -6.780  3.657  7.552  CHA  LBV 22 
LBV C1A  C1A  C 0 1 N N N 18.611 -7.052  16.567 -7.165  2.561  8.216  C1A  LBV 23 
LBV C2A  C2A  C 0 1 N N N 18.028 -6.793  15.317 -7.993  1.476  7.722  C2A  LBV 24 
LBV CAA  CAA  C 0 1 N N N 16.697 -6.132  14.992 -8.542  1.453  6.337  CAA  LBV 25 
LBV CBA  CBA  C 0 1 N N N 16.718 -4.619  15.164 -9.913  2.110  6.298  CBA  LBV 26 
LBV CGA  CGA  C 0 1 N N N 17.358 -3.953  13.962 -10.513 2.043  4.915  CGA  LBV 27 
LBV O2A  O2A  O 0 1 N N N 18.190 -3.030  14.168 -11.733 2.631  4.845  O2A  LBV 28 
LBV O1A  O1A  O 0 1 N N N 17.002 -4.315  12.816 -9.955  1.533  3.952  O1A  LBV 29 
LBV C3A  C3A  C 0 1 N N N 18.895 -7.311  14.375 -8.160  0.556  8.684  C3A  LBV 30 
LBV CMA  CMA  C 0 1 N N N 18.640 -7.269  12.902 -8.897  -0.726 8.720  CMA  LBV 31 
LBV C4A  C4A  C 0 1 N N N 19.966 -7.860  15.082 -7.383  1.152  9.786  C4A  LBV 32 
LBV N_A  N_A  N 0 1 N N N 19.811 -7.708  16.439 -6.818  2.293  9.519  N_A  LBV 33 
LBV CHB  CHB  C 0 1 N N N 21.153 -8.521  14.626 -7.288  0.462  11.077 CHB  LBV 34 
LBV C1B  C1B  C 0 1 N N N 21.548 -8.600  13.185 -7.147  1.191  12.182 C1B  LBV 35 
LBV C2B  C2B  C 0 1 N N N 22.440 -9.647  12.618 -7.031  0.763  13.561 C2B  LBV 36 
LBV CMB  CMB  C 0 1 N N N 22.567 -11.076 13.099 -7.059  -0.680 13.941 CMB  LBV 37 
LBV C3B  C3B  C 0 1 N N N 23.071 -9.015  11.523 -6.904  1.834  14.369 C3B  LBV 38 
LBV CAB  CAB  C 0 1 N N N 24.067 -9.605  10.582 -6.761  1.907  15.787 CAB  LBV 39 
LBV CBB  CBB  C 0 1 N N N 24.631 -8.896  9.581  -7.476  1.082  16.583 CBB  LBV 40 
LBV C4B  C4B  C 0 1 N N N 22.579 -7.685  11.505 -6.935  3.038  13.486 C4B  LBV 41 
LBV O_B  O_B  O 0 1 N N N 22.962 -6.822  10.639 -6.847  4.196  13.856 O_B  LBV 42 
LBV N_B  N_B  N 0 1 N N N 21.693 -7.384  12.492 -7.083  2.554  12.197 N_B  LBV 43 
LBV HBC1 1HBC H 0 0 N N N 24.407 -10.108 24.623 -4.355  8.289  15.754 HBC1 LBV 44 
LBV HBC2 2HBC H 0 0 N N N 23.301 -9.233  25.735 -3.733  6.649  16.012 HBC2 LBV 45 
LBV HBC3 3HBC H 0 0 N N N 23.054 -10.984 25.417 -5.468  6.973  16.175 HBC3 LBV 46 
LBV HAC1 1HAC H 0 0 N N N 21.754 -8.956  24.224 -5.604  7.484  13.669 HAC1 LBV 47 
LBV HN_C HN_C H 0 0 N N N 22.425 -8.246  19.552 -3.181  4.449  10.774 HN_C LBV 48 
LBV H2C  H2C  H 0 1 N N N 24.414 -10.708 22.357 -3.277  4.565  14.738 H2C  LBV 49 
LBV HMC1 1HMC H 0 0 N N N 25.949 -8.647  21.516 -2.106  6.799  15.295 HMC1 LBV 50 
LBV HMC2 2HMC H 0 0 N N N 25.019 -7.898  22.857 -0.993  5.454  14.976 HMC2 LBV 51 
LBV HMC3 3HMC H 0 0 N N N 25.965 -9.397  23.148 -1.285  6.680  13.727 HMC3 LBV 52 
LBV HHD1 1HHD H 0 0 N N N 21.407 -7.037  22.004 -5.779  7.046  11.528 HHD1 LBV 53 
LBV HN_D HN_D H 0 0 N N N 20.458 -7.939  18.918 -6.604  4.366  10.094 HN_D LBV 54 
LBV HAD1 1HAD H 0 0 N N N 16.027 -5.868  21.273 -3.655  6.011  6.017  HAD1 LBV 55 
LBV HAD2 2HAD H 0 0 N N N 15.883 -6.147  19.508 -4.771  4.716  5.636  HAD2 LBV 56 
LBV HBD1 1HBD H 0 0 N N N 17.146 -4.099  19.018 -6.647  6.361  5.359  HBD1 LBV 57 
LBV HBD2 2HBD H 0 0 N N N 17.507 -3.865  20.777 -5.585  7.685  5.779  HBD2 LBV 58 
LBV HO2D HO2D H 0 0 N N N 14.559 -2.169  21.143 -5.671  7.722  2.226  HO2D LBV 59 
LBV HMD1 1HMD H 0 0 N N N 19.136 -6.446  23.452 -3.832  8.123  7.683  HMD1 LBV 60 
LBV HMD2 2HMD H 0 0 N N N 17.671 -5.565  22.900 -3.554  8.061  9.441  HMD2 LBV 61 
LBV HMD3 3HMD H 0 0 N N N 17.585 -7.327  23.239 -2.569  7.070  8.366  HMD3 LBV 62 
LBV HHA1 1HHA H 0 0 N N N 17.980 -5.630  17.791 -7.140  3.777  6.532  HHA1 LBV 63 
LBV HAA1 1HAA H 0 0 N N N 15.934 -6.544  15.669 -8.631  0.401  6.046  HAA1 LBV 64 
LBV HAA2 2HAA H 0 0 N N N 16.478 -6.339  13.934 -7.829  1.944  5.666  HAA2 LBV 65 
LBV HBA1 1HBA H 0 0 N N N 17.297 -4.368  16.065 -10.600 1.570  6.961  HBA1 LBV 66 
LBV HBA2 2HBA H 0 0 N N N 15.683 -4.259  15.260 -9.902  3.149  6.648  HBA2 LBV 67 
LBV HO2A HO2A H 0 0 N N N 18.484 -2.676  13.337 -12.150 2.624  3.958  HO2A LBV 68 
LBV HMA1 1HMA H 0 0 N N N 17.556 -7.259  12.717 -9.249  -0.938 9.735  HMA1 LBV 69 
LBV HMA2 2HMA H 0 0 N N N 19.093 -6.361  12.477 -8.253  -1.549 8.396  HMA2 LBV 70 
LBV HMA3 3HMA H 0 0 N N N 19.084 -8.157  12.428 -9.764  -0.689 8.052  HMA3 LBV 71 
LBV HHB1 1HHB H 0 0 N N N 21.041 -9.566  14.950 -7.336  -0.616 11.090 HHB1 LBV 72 
LBV HMB1 1HMB H 0 0 N N N 22.598 -11.754 12.233 -6.452  -0.840 14.833 HMB1 LBV 73 
LBV HMB2 2HMB H 0 0 N N N 23.493 -11.185 13.683 -6.665  -1.286 13.126 HMB2 LBV 74 
LBV HMB3 3HMB H 0 0 N N N 21.703 -11.328 13.731 -8.085  -0.989 14.145 HMB3 LBV 75 
LBV HAB  HAB  H 0 1 N N N 24.348 -10.640 10.706 -6.072  2.632  16.239 HAB  LBV 76 
LBV HBB1 1HBB H 0 0 N N N 24.239 -7.890  9.604  -7.380  1.124  17.663 HBB1 LBV 77 
LBV HBB2 2HBB H 0 0 N N N 25.355 -9.273  8.874  -8.165  0.355  16.167 HBB2 LBV 78 
LBV HN1  HN1  H 0 1 N N N 21.250 -6.507  12.680 -7.138  3.138  11.371 HN1  LBV 79 
# 
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 
LBV CBC CAC  SING N N 1  
LBV CBC HBC1 SING N N 2  
LBV CBC HBC2 SING N N 3  
LBV CBC HBC3 SING N N 4  
LBV CAC C3C  DOUB N E 5  
LBV CAC HAC1 SING N N 6  
LBV C3C C4C  SING N N 7  
LBV C3C C2C  SING N N 8  
LBV C4C N_C  SING N N 9  
LBV C4C CHD  DOUB N Z 10 
LBV N_C C1C  SING N N 11 
LBV N_C HN_C SING N N 12 
LBV C1C O_C  DOUB N N 13 
LBV C1C C2C  SING N N 14 
LBV C2C CMC  SING N N 15 
LBV C2C H2C  SING N N 16 
LBV CMC HMC1 SING N N 17 
LBV CMC HMC2 SING N N 18 
LBV CMC HMC3 SING N N 19 
LBV CHD C1D  SING N N 20 
LBV CHD HHD1 SING N N 21 
LBV C1D N_D  SING Y N 22 
LBV C1D C2D  DOUB Y N 23 
LBV N_D C4D  SING Y N 24 
LBV N_D HN_D SING N N 25 
LBV C4D CHA  SING N N 26 
LBV C4D C3D  DOUB Y N 27 
LBV C3D CAD  SING N N 28 
LBV C3D C2D  SING Y N 29 
LBV CAD CBD  SING N N 30 
LBV CAD HAD1 SING N N 31 
LBV CAD HAD2 SING N N 32 
LBV CBD CGD  SING N N 33 
LBV CBD HBD1 SING N N 34 
LBV CBD HBD2 SING N N 35 
LBV CGD O1D  DOUB N N 36 
LBV CGD O2D  SING N N 37 
LBV O2D HO2D SING N N 38 
LBV C2D CMD  SING N N 39 
LBV CMD HMD1 SING N N 40 
LBV CMD HMD2 SING N N 41 
LBV CMD HMD3 SING N N 42 
LBV CHA C1A  DOUB N Z 43 
LBV CHA HHA1 SING N N 44 
LBV C1A C2A  SING N N 45 
LBV C1A N_A  SING N N 46 
LBV C2A C3A  DOUB N N 47 
LBV C2A CAA  SING N N 48 
LBV CAA CBA  SING N N 49 
LBV CAA HAA1 SING N N 50 
LBV CAA HAA2 SING N N 51 
LBV CBA CGA  SING N N 52 
LBV CBA HBA1 SING N N 53 
LBV CBA HBA2 SING N N 54 
LBV CGA O1A  DOUB N N 55 
LBV CGA O2A  SING N N 56 
LBV O2A HO2A SING N N 57 
LBV C3A CMA  SING N N 58 
LBV C3A C4A  SING N N 59 
LBV CMA HMA1 SING N N 60 
LBV CMA HMA2 SING N N 61 
LBV CMA HMA3 SING N N 62 
LBV C4A CHB  SING N N 63 
LBV C4A N_A  DOUB N N 64 
LBV CHB C1B  DOUB N N 65 
LBV CHB HHB1 SING N N 66 
LBV C1B N_B  SING N N 67 
LBV C1B C2B  SING N N 68 
LBV C2B C3B  DOUB N N 69 
LBV C2B CMB  SING N N 70 
LBV CMB HMB1 SING N N 71 
LBV CMB HMB2 SING N N 72 
LBV CMB HMB3 SING N N 73 
LBV C3B CAB  SING N N 74 
LBV C3B C4B  SING N N 75 
LBV CAB CBB  DOUB N N 76 
LBV CAB HAB  SING N N 77 
LBV CBB HBB1 SING N N 78 
LBV CBB HBB2 SING N N 79 
LBV C4B O_B  DOUB N N 80 
LBV C4B N_B  SING N N 81 
LBV HN1 N_B  SING N N 82 
# 
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 
LBV InChI            InChI                1.02b 
;InChI=1/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7+,26-13-,27-14?,28-15-/t19-/m0/s1/f/h36-38,40H
;
LBV InChIKey         InChI                1.02b DKMLMZVDTGOEGU-MCAKXJHKDL 
LBV SMILES_CANONICAL CACTVS               3.341 C\C=C\1[C@H](C)C(=O)NC\1=C\c2[nH]c(\C=C\3N=C(\C=C\4NC(=O)C(=C\4C)C=C)C(=C\3CCC(O)=O)C)c(CCC(O)=O)c2C 
LBV SMILES           CACTVS               3.341 CC=C1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)C=C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C 
LBV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C\C=C\1/[C@@H](C(=O)N/C1=C\c2c(c(c([nH]2)\C=C/3\C(=C(C(=N3)C=C4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C 
LBV SMILES           "OpenEye OEToolkits" 1.5.0 CC=C1C(C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C 
# 
_pdbx_chem_comp_identifier.comp_id           LBV 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        
"3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-[(3E,4S)-3-ethylidene-4-methyl-5-oxo-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid" 
# 
