data_CYC
# 
_chem_comp.id                                    CYC 
_chem_comp.name                                  PHYCOCYANOBILIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H40 N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        588.694 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CYC 
_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        1CPC 
_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 
CYC CHA  CHA   C 0 1 N N N 16.072 -11.574 -17.298 0.268  -0.622 -2.329 CHA  CYC 1  
CYC NA   "N A" N 0 1 N N N 14.262 -13.278 -17.145 -1.390 -0.099 -0.610 NA   CYC 2  
CYC C1A  C1A   C 0 1 N N N 14.747 -11.984 -17.112 -1.045 -0.538 -1.824 C1A  CYC 3  
CYC C2A  C2A   C 0 1 N N N 13.728 -11.126 -16.625 -2.224 -0.897 -2.519 C2A  CYC 4  
CYC C3A  C3A   C 0 1 N N N 12.553 -11.911 -16.509 -3.264 -0.664 -1.675 C3A  CYC 5  
CYC C4A  C4A   C 0 1 N N N 12.899 -13.242 -16.846 -2.714 -0.157 -0.475 C4A  CYC 6  
CYC CMA  CMA   C 0 1 N N N 11.203 -11.379 -16.135 -4.725 -0.897 -1.964 CMA  CYC 7  
CYC CAA  CAA   C 0 1 N N N 13.886 -9.738  -16.100 -2.309 -1.442 -3.922 CAA  CYC 8  
CYC CBA  CBA   C 0 1 N N N 14.280 -9.828  -14.581 -2.455 -0.283 -4.911 CBA  CYC 9  
CYC CGA  CGA   C 0 1 N N N 15.763 -9.548  -14.423 -2.541 -0.827 -6.313 CGA  CYC 10 
CYC O1A  O1A   O 0 1 N N N 16.410 -10.079 -13.469 -2.490 -2.020 -6.503 O1A  CYC 11 
CYC O2A  O2A   O 0 1 N N N 16.282 -8.743  -15.262 -2.673 0.011  -7.352 O2A  CYC 12 
CYC CHB  CHB   C 0 1 N N N 12.006 -14.365 -16.911 -3.447 0.224  0.675  CHB  CYC 13 
CYC NB   "N B" N 0 1 N N N 10.914 -14.235 -14.608 -1.450 1.151  1.796  NB   CYC 14 
CYC C1B  C1B   C 0 1 N N N 11.114 -14.835 -15.895 -2.805 0.840  1.727  C1B  CYC 15 
CYC C2B  C2B   C 0 1 N N N 10.295 -16.021 -15.972 -3.403 1.277  2.928  C2B  CYC 16 
CYC C3B  C3B   C 0 1 N N N 9.520  -16.056 -14.783 -2.423 1.826  3.695  C3B  CYC 17 
CYC C4B  C4B   C 0 1 N N N 9.952  -14.886 -13.935 -1.212 1.746  2.980  C4B  CYC 18 
CYC CMB  CMB   C 0 1 N N N 10.208 -17.019 -17.077 -4.859 1.150  3.298  CMB  CYC 19 
CYC CAB  CAB   C 0 1 N N N 8.480  -17.082 -14.505 -2.603 2.421  5.068  CAB  CYC 20 
CYC CBB  CBB   C 0 1 N N N 7.111  -16.406 -14.410 -2.299 1.360  6.127  CBB  CYC 21 
CYC OB   "O B" O 0 1 N N N 9.560  -14.550 -12.786 -0.129 2.149  3.369  OB   CYC 22 
CYC NC   "N C" N 0 1 N N N 20.847 -14.689 -20.726 1.128  -1.517 2.423  NC   CYC 23 
CYC C1C  C1C   C 0 1 N N N 21.538 -15.374 -21.636 0.543  -1.978 3.536  C1C  CYC 24 
CYC C2C  C2C   C 0 1 N N R 21.141 -16.843 -21.715 1.289  -1.467 4.747  C2C  CYC 25 
CYC C3C  C3C   C 0 1 N N R 20.014 -16.879 -20.661 2.429  -0.616 4.154  C3C  CYC 26 
CYC C4C  C4C   C 0 1 N N N 19.877 -15.510 -20.085 2.221  -0.722 2.659  C4C  CYC 27 
CYC CMC  CMC   C 0 1 N N N 20.636 -17.098 -23.144 0.374  -0.605 5.620  CMC  CYC 28 
CYC CAC  CAC   C 0 1 N N N 20.179 -18.039 -19.615 3.790  -1.190 4.549  CAC  CYC 29 
CYC CBC  CBC   C 0 1 N N N 20.016 -19.399 -20.329 3.971  -1.077 6.064  CBC  CYC 30 
CYC OC   "O C" O 0 1 N N N 22.420 -14.918 -22.359 -0.435 -2.694 3.567  OC   CYC 31 
CYC CHD  CHD   C 0 1 N N N 18.816 -15.053 -19.282 2.984  -0.136 1.714  CHD  CYC 32 
CYC ND   "N D" N 0 1 Y N N 17.212 -13.553 -18.257 1.328  -0.450 -0.102 ND   CYC 33 
CYC C1D  C1D   C 0 1 Y N N 18.494 -13.816 -18.691 2.589  -0.185 0.355  C1D  CYC 34 
CYC C2D  C2D   C 0 1 Y N N 19.326 -12.648 -18.415 3.421  0.033  -0.744 C2D  CYC 35 
CYC C3D  C3D   C 0 1 Y N N 18.480 -11.682 -17.886 2.662  -0.109 -1.885 C3D  CYC 36 
CYC C4D  C4D   C 0 1 Y N N 17.178 -12.262 -17.796 1.350  -0.408 -1.486 C4D  CYC 37 
CYC CMD  CMD   C 0 1 N N N 20.780 -12.407 -18.647 4.891  0.357  -0.693 CMD  CYC 38 
CYC CAD  CAD   C 0 1 N N N 18.918 -10.360 -17.354 3.150  0.036  -3.303 CAD  CYC 39 
CYC CBD  CBD   C 0 1 N N N 19.071 -9.232  -18.399 3.005  1.494  -3.745 CBD  CYC 40 
CYC CGD  CGD   C 0 1 N N N 19.672 -7.982  -17.708 3.493  1.640  -5.163 CGD  CYC 41 
CYC O1D  O1D   O 0 1 N N N 20.012 -7.018  -18.466 3.914  0.677  -5.760 O1D  CYC 42 
CYC O2D  O2D   O 0 1 N N N 19.829 -7.970  -16.431 3.460  2.840  -5.764 O2D  CYC 43 
CYC HHA  HHA   H 0 1 N N N 16.279 -10.532 -17.001 0.432  -0.854 -3.371 HHA  CYC 44 
CYC HMA1 1HMA  H 0 0 N N N 10.279 -11.996 -16.043 -5.318 -0.611 -1.095 HMA1 CYC 45 
CYC HMA2 2HMA  H 0 0 N N N 11.326 -10.838 -15.167 -5.025 -0.296 -2.822 HMA2 CYC 46 
CYC HMA3 3HMA  H 0 0 N N N 10.971 -10.555 -16.850 -4.888 -1.952 -2.185 HMA3 CYC 47 
CYC HAA1 1HAA  H 0 0 N N N 14.608 -9.132  -16.696 -1.403 -2.002 -4.150 HAA1 CYC 48 
CYC HAA2 2HAA  H 0 0 N N N 12.982 -9.107  -16.272 -3.174 -2.100 -4.004 HAA2 CYC 49 
CYC HBA1 1HBA  H 0 0 N N N 13.655 -9.159  -13.944 -3.362 0.277  -4.682 HBA1 CYC 50 
CYC HBA2 2HBA  H 0 0 N N N 13.985 -10.802 -14.126 -1.590 0.375  -4.829 HBA2 CYC 51 
CYC H2A  H2A   H 0 1 N N N 17.210 -8.567  -15.163 -2.728 -0.337 -8.252 H2A  CYC 52 
CYC HHB  HHB   H 0 1 N N N 12.005 -14.935 -17.855 -4.508 0.032  0.727  HHB  CYC 53 
CYC HB   "H B" H 0 1 N N N 11.403 -13.431 -14.213 -0.790 0.970  1.108  HB   CYC 54 
CYC HMB1 1HMB  H 0 0 N N N 9.575  -17.935 -17.136 -5.400 0.668  2.483  HMB1 CYC 55 
CYC HMB2 2HMB  H 0 0 N N N 9.969  -16.430 -17.993 -4.953 0.549  4.202  HMB2 CYC 56 
CYC HMB3 3HMB  H 0 0 N N N 11.253 -17.365 -17.250 -5.277 2.141  3.475  HMB3 CYC 57 
CYC HAB1 1HAB  H 0 0 N N N 8.491  -17.907 -15.254 -1.922 3.263  5.191  HAB1 CYC 58 
CYC HAB2 2HAB  H 0 0 N N N 8.715  -17.686 -13.598 -3.631 2.766  5.183  HAB2 CYC 59 
CYC HBB1 1HBB  H 0 0 N N N 6.331  -17.175 -14.201 -2.429 1.791  7.120  HBB1 CYC 60 
CYC HBB2 2HBB  H 0 0 N N N 7.099  -15.580 -13.661 -2.981 0.518  6.004  HBB2 CYC 61 
CYC HBB3 3HBB  H 0 0 N N N 6.875  -15.801 -15.316 -1.272 1.016  6.012  HBB3 CYC 62 
CYC HC   "H C" H 0 1 N N N 21.030 -13.701 -20.549 0.808  -1.725 1.532  HC   CYC 63 
CYC H2C  H2C   H 0 1 N N N 21.929 -17.608 -21.522 1.694  -2.298 5.325  H2C  CYC 64 
CYC H3C  H3C   H 0 1 N N N 19.043 -17.143 -21.142 2.342  0.420  4.480  H3C  CYC 65 
CYC HMC1 1HMC  H 0 0 N N N 20.345 -18.172 -23.201 -0.364 -1.240 6.108  HMC1 CYC 66 
CYC HMC2 2HMC  H 0 0 N N N 19.816 -16.406 -23.448 0.970  -0.093 6.376  HMC2 CYC 67 
CYC HMC3 3HMC  H 0 0 N N N 21.371 -16.800 -23.927 -0.133 0.130  4.997  HMC3 CYC 68 
CYC HAC1 1HAC  H 0 0 N N N 21.140 -17.968 -19.054 4.580  -0.633 4.046  HAC1 CYC 69 
CYC HAC2 2HAC  H 0 0 N N N 19.483 -17.930 -18.750 3.842  -2.239 4.255  HAC2 CYC 70 
CYC HBC1 1HBC  H 0 0 N N N 20.133 -20.222 -19.586 4.921  -1.527 6.352  HBC1 CYC 71 
CYC HBC2 2HBC  H 0 0 N N N 19.054 -19.469 -20.889 3.966  -0.026 6.353  HBC2 CYC 72 
CYC HBC3 3HBC  H 0 0 N N N 20.711 -19.508 -21.193 3.156  -1.596 6.568  HBC3 CYC 73 
CYC HHD  HHD   H 0 1 N N N 18.071 -15.838 -19.068 3.895  0.371  1.993  HHD  CYC 74 
CYC HD   "H D" H 0 1 N N N 16.424 -14.201 -18.274 0.551  -0.636 0.447  HD   CYC 75 
CYC HMD1 1HMD  H 0 0 N N N 21.415 -11.515 -18.436 5.024  1.438  -0.658 HMD1 CYC 76 
CYC HMD2 2HMD  H 0 0 N N N 21.294 -13.250 -18.129 5.332  -0.091 0.196  HMD2 CYC 77 
CYC HMD3 3HMD  H 0 0 N N N 20.933 -12.615 -19.731 5.382  -0.040 -1.581 HMD3 CYC 78 
CYC HAD1 1HAD  H 0 0 N N N 18.231 -10.032 -16.539 4.198  -0.257 -3.359 HAD1 CYC 79 
CYC HAD2 2HAD  H 0 0 N N N 19.866 -10.477 -16.779 2.558  -0.602 -3.959 HAD2 CYC 80 
CYC HBD1 1HBD  H 0 0 N N N 19.664 -9.553  -19.286 1.957  1.788  -3.690 HBD1 CYC 81 
CYC HBD2 2HBD  H 0 0 N N N 18.113 -9.007  -18.924 3.596  2.133  -3.090 HBD2 CYC 82 
CYC H2D  H2D   H 0 1 N N N 20.197 -7.203  -16.007 3.774  2.933  -6.674 H2D  CYC 83 
# 
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 
CYC CHA C1A  DOUB N Z 1  
CYC CHA C4D  SING N N 2  
CYC CHA HHA  SING N N 3  
CYC NA  C1A  SING N N 4  
CYC NA  C4A  DOUB N N 5  
CYC C1A C2A  SING N N 6  
CYC C2A C3A  DOUB N N 7  
CYC C2A CAA  SING N N 8  
CYC C3A C4A  SING N N 9  
CYC C3A CMA  SING N N 10 
CYC C4A CHB  SING N N 11 
CYC CMA HMA1 SING N N 12 
CYC CMA HMA2 SING N N 13 
CYC CMA HMA3 SING N N 14 
CYC CAA CBA  SING N N 15 
CYC CAA HAA1 SING N N 16 
CYC CAA HAA2 SING N N 17 
CYC CBA CGA  SING N N 18 
CYC CBA HBA1 SING N N 19 
CYC CBA HBA2 SING N N 20 
CYC CGA O1A  DOUB N N 21 
CYC CGA O2A  SING N N 22 
CYC O2A H2A  SING N N 23 
CYC CHB C1B  DOUB N Z 24 
CYC CHB HHB  SING N N 25 
CYC NB  C1B  SING N N 26 
CYC NB  C4B  SING N N 27 
CYC NB  HB   SING N N 28 
CYC C1B C2B  SING N N 29 
CYC C2B C3B  DOUB N N 30 
CYC C2B CMB  SING N N 31 
CYC C3B C4B  SING N N 32 
CYC C3B CAB  SING N N 33 
CYC C4B OB   DOUB N N 34 
CYC CMB HMB1 SING N N 35 
CYC CMB HMB2 SING N N 36 
CYC CMB HMB3 SING N N 37 
CYC CAB CBB  SING N N 38 
CYC CAB HAB1 SING N N 39 
CYC CAB HAB2 SING N N 40 
CYC CBB HBB1 SING N N 41 
CYC CBB HBB2 SING N N 42 
CYC CBB HBB3 SING N N 43 
CYC NC  C1C  SING N N 44 
CYC NC  C4C  SING N N 45 
CYC NC  HC   SING N N 46 
CYC C1C C2C  SING N N 47 
CYC C1C OC   DOUB N N 48 
CYC C2C C3C  SING N N 49 
CYC C2C CMC  SING N N 50 
CYC C2C H2C  SING N N 51 
CYC C3C C4C  SING N N 52 
CYC C3C CAC  SING N N 53 
CYC C3C H3C  SING N N 54 
CYC C4C CHD  DOUB N Z 55 
CYC CMC HMC1 SING N N 56 
CYC CMC HMC2 SING N N 57 
CYC CMC HMC3 SING N N 58 
CYC CAC CBC  SING N N 59 
CYC CAC HAC1 SING N N 60 
CYC CAC HAC2 SING N N 61 
CYC CBC HBC1 SING N N 62 
CYC CBC HBC2 SING N N 63 
CYC CBC HBC3 SING N N 64 
CYC CHD C1D  SING N N 65 
CYC CHD HHD  SING N N 66 
CYC ND  C1D  SING Y N 67 
CYC ND  C4D  SING Y N 68 
CYC ND  HD   SING N N 69 
CYC C1D C2D  DOUB Y N 70 
CYC C2D C3D  SING Y N 71 
CYC C2D CMD  SING N N 72 
CYC C3D C4D  DOUB Y N 73 
CYC C3D CAD  SING N N 74 
CYC CMD HMD1 SING N N 75 
CYC CMD HMD2 SING N N 76 
CYC CMD HMD3 SING N N 77 
CYC CAD CBD  SING N N 78 
CYC CAD HAD1 SING N N 79 
CYC CAD HAD2 SING N N 80 
CYC CBD CGD  SING N N 81 
CYC CBD HBD1 SING N N 82 
CYC CBD HBD2 SING N N 83 
CYC CGD O1D  DOUB N N 84 
CYC CGD O2D  SING N N 85 
CYC O2D H2D  SING N N 86 
# 
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 
CYC InChI            InChI                1.02b 
;InChI=1/C33H40N4O6/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/h13-15,19-20,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-/t19-,20-/m1/s1/f/h36-38,40H
;
CYC InChIKey         InChI                1.02b VXTXPYZGDQPMHK-RVIVOHGNDQ 
CYC SMILES_CANONICAL CACTVS               3.341 CC[C@@H]1[C@@H](C)C(=O)N\C1=C/c2[nH]c(\C=C3/N=C(\C=C4/NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C 
CYC SMILES           CACTVS               3.341 CC[CH]1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C 
CYC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@@H]\1[C@H](C(=O)N/C1=C\c2c(c(c([nH]2)\C=C/3\C(=C(C(=N3)\C=C/4\C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C 
CYC SMILES           "OpenEye OEToolkits" 1.5.0 CCC1C(C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)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 
CYC "SYSTEMATIC NAME" ACD-LABS             4.04  (3R,4R)-4-ethyl-3-methyl-5-methylenepyrrolidin-2-one 
CYC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxo-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(Z)-(4-ethyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-3-yl]propanoic acid" 
# 
