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 2014-05-01 _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 Corina _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 -2.348 0.022 -0.098 CHA CYC 1 CYC NA "N A" N 0 1 N N N 14.262 -13.278 -17.145 -0.444 -1.511 -0.052 NA CYC 2 CYC C1A C1A C 0 1 N N N 14.747 -11.984 -17.112 -1.732 -1.233 -0.274 C1A CYC 3 CYC C2A C2A C 0 1 N N N 13.728 -11.126 -16.625 -2.372 -2.415 -0.717 C2A CYC 4 CYC C3A C3A C 0 1 N N N 12.553 -11.911 -16.509 -1.422 -3.389 -0.747 C3A CYC 5 CYC C4A C4A C 0 1 N N N 12.899 -13.242 -16.846 -0.212 -2.795 -0.322 C4A CYC 6 CYC CMA CMA C 0 1 N N N 11.203 -11.379 -16.135 -1.623 -4.826 -1.154 CMA CYC 7 CYC CAA CAA C 0 1 N N N 13.886 -9.738 -16.100 -3.825 -2.566 -1.085 CAA CYC 8 CYC CBA CBA C 0 1 N N N 14.280 -9.828 -14.581 -4.645 -2.838 0.178 CBA CYC 9 CYC CGA CGA C 0 1 N N N 15.763 -9.548 -14.423 -6.099 -2.989 -0.190 CGA CYC 10 CYC O1A O1A O 0 1 N N N 16.410 -10.079 -13.469 -6.444 -2.889 -1.344 O1A CYC 11 CYC O2A O2A O 0 1 N N N 16.282 -8.743 -15.262 -7.011 -3.234 0.764 O2A CYC 12 CYC CHB CHB C 0 1 N N N 12.006 -14.365 -16.911 1.037 -3.453 -0.205 CHB CYC 13 CYC NB "N B" N 0 1 N N N 10.914 -14.235 -14.608 2.082 -1.543 0.964 NB CYC 14 CYC C1B C1B C 0 1 N N N 11.114 -14.835 -15.895 2.083 -2.835 0.445 C1B CYC 15 CYC C2B C2B C 0 1 N N N 10.295 -16.021 -15.972 3.351 -3.397 0.707 C2B CYC 16 CYC C3B C3B C 0 1 N N N 9.520 -16.056 -14.783 4.084 -2.460 1.366 C3B CYC 17 CYC C4B C4B C 0 1 N N N 9.952 -14.886 -13.935 3.286 -1.310 1.520 C4B CYC 18 CYC CMB CMB C 0 1 N N N 10.208 -17.019 -17.077 3.809 -4.782 0.327 CMB CYC 19 CYC CAB CAB C 0 1 N N N 8.480 -17.082 -14.505 5.503 -2.623 1.846 CAB CYC 20 CYC CBB CBB C 0 1 N N N 7.111 -16.406 -14.410 6.465 -2.076 0.789 CBB CYC 21 CYC OB "O B" O 0 1 N N N 9.560 -14.550 -12.786 3.627 -0.275 2.068 OB CYC 22 CYC NC "N C" N 0 1 N N N 20.847 -14.689 -20.726 2.198 1.441 -1.275 NC CYC 23 CYC C1C C1C C 0 1 N N N 21.538 -15.374 -21.636 3.297 1.044 -1.928 C1C CYC 24 CYC C2C C2C C 0 1 N N R 21.141 -16.843 -21.715 4.486 1.846 -1.450 C2C CYC 25 CYC C3C C3C C 0 1 N N R 20.014 -16.879 -20.661 3.895 2.797 -0.390 C3C CYC 26 CYC C4C C4C C 0 1 N N N 19.877 -15.510 -20.085 2.425 2.442 -0.368 C4C CYC 27 CYC CMC CMC C 0 1 N N N 20.636 -17.098 -23.144 5.535 0.927 -0.820 CMC CYC 28 CYC CAC CAC C 0 1 N N N 20.179 -18.039 -19.615 4.090 4.255 -0.808 CAC CYC 29 CYC CBC CBC C 0 1 N N N 20.016 -19.399 -20.329 5.583 4.590 -0.812 CBC CYC 30 CYC OC "O C" O 0 1 N N N 22.420 -14.918 -22.359 3.334 0.174 -2.772 OC CYC 31 CYC CHD CHD C 0 1 N N N 18.816 -15.053 -19.282 1.490 3.017 0.415 CHD CYC 32 CYC ND "N D" N 0 1 Y N N 17.212 -13.553 -18.257 -0.209 1.258 0.021 ND CYC 33 CYC C1D C1D C 0 1 Y N N 18.494 -13.816 -18.691 0.171 2.504 0.437 C1D CYC 34 CYC C2D C2D C 0 1 Y N N 19.326 -12.648 -18.415 -0.963 3.184 0.887 C2D CYC 35 CYC C3D C3D C 0 1 Y N N 18.480 -11.682 -17.886 -2.046 2.344 0.744 C3D CYC 36 CYC C4D C4D C 0 1 Y N N 17.178 -12.262 -17.796 -1.578 1.137 0.203 C4D CYC 37 CYC CMD CMD C 0 1 N N N 20.780 -12.407 -18.647 -0.996 4.588 1.433 CMD CYC 38 CYC CAD CAD C 0 1 N N N 18.918 -10.360 -17.354 -3.474 2.663 1.105 CAD CYC 39 CYC CBD CBD C 0 1 N N N 19.071 -9.232 -18.399 -4.178 3.283 -0.104 CBD CYC 40 CYC CGD CGD C 0 1 N N N 19.672 -7.982 -17.708 -5.606 3.602 0.257 CGD CYC 41 CYC O1D O1D O 0 1 N N N 20.012 -7.018 -18.466 -6.018 3.360 1.367 O1D CYC 42 CYC O2D O2D O 0 1 N N N 19.829 -7.970 -16.431 -6.420 4.157 -0.655 O2D CYC 43 CYC HHA HHA H 0 1 N N N 16.272 -10.553 -17.007 -3.419 0.118 -0.202 HHA CYC 44 CYC HMA1 HMA1 H 0 0 N N N 10.475 -12.203 -16.120 -1.450 -4.927 -2.225 HMA1 CYC 45 CYC HMA2 HMA2 H 0 0 N N N 11.254 -10.917 -15.138 -0.920 -5.458 -0.611 HMA2 CYC 46 CYC HMA3 HMA3 H 0 0 N N N 10.889 -10.626 -16.872 -2.642 -5.131 -0.920 HMA3 CYC 47 CYC HAA1 HAA1 H 0 0 N N N 14.677 -9.216 -16.659 -4.178 -1.649 -1.557 HAA1 CYC 48 CYC HAA2 HAA2 H 0 0 N N N 12.938 -9.190 -16.207 -3.940 -3.399 -1.779 HAA2 CYC 49 CYC HBA1 HBA1 H 0 0 N N N 13.704 -9.086 -14.009 -4.293 -3.755 0.650 HBA1 CYC 50 CYC HBA2 HBA2 H 0 0 N N N 14.056 -10.837 -14.204 -4.531 -2.005 0.872 HBA2 CYC 51 CYC H2A H2A H 0 1 N N N 17.200 -8.617 -15.054 -7.931 -3.323 0.480 H2A CYC 52 CYC HHB HHB H 0 1 N N N 12.008 -14.921 -17.837 1.169 -4.439 -0.624 HHB CYC 53 CYC HB "H B" H 0 1 N N N 11.419 -13.445 -14.261 1.342 -0.917 0.927 HB CYC 54 CYC HMB1 HMB1 H 0 0 N N N 9.483 -17.802 -16.809 3.003 -5.301 -0.191 HMB1 CYC 55 CYC HMB2 HMB2 H 0 0 N N N 9.881 -16.517 -17.999 4.677 -4.711 -0.328 HMB2 CYC 56 CYC HMB3 HMB3 H 0 0 N N N 11.196 -17.475 -17.238 4.078 -5.336 1.227 HMB3 CYC 57 CYC HAB1 HAB1 H 0 0 N N N 8.468 -17.822 -15.319 5.637 -2.073 2.778 HAB1 CYC 58 CYC HAB2 HAB2 H 0 0 N N N 8.707 -17.586 -13.554 5.711 -3.679 2.015 HAB2 CYC 59 CYC HBB1 HBB1 H 0 0 N N N 6.341 -17.164 -14.204 7.492 -2.194 1.137 HBB1 CYC 60 CYC HBB2 HBB2 H 0 0 N N N 7.123 -15.666 -13.596 6.332 -2.626 -0.142 HBB2 CYC 61 CYC HBB3 HBB3 H 0 0 N N N 6.884 -15.902 -15.361 6.258 -1.020 0.621 HBB3 CYC 62 CYC HC "H C" H 0 1 N N N 20.991 -13.721 -20.520 1.321 1.058 -1.432 HC CYC 63 CYC H2C H2C H 0 1 N N N 21.972 -17.512 -21.448 4.920 2.414 -2.273 H2C CYC 64 CYC H3C H3C H 0 1 N N N 19.084 -17.092 -21.208 4.348 2.613 0.584 H3C CYC 65 CYC HMC1 HMC1 H 0 0 N N N 20.337 -18.152 -23.245 5.939 0.261 -1.583 HMC1 CYC 66 CYC HMC2 HMC2 H 0 0 N N N 19.770 -16.451 -23.348 6.341 1.529 -0.400 HMC2 CYC 67 CYC HMC3 HMC3 H 0 0 N N N 21.439 -16.874 -23.862 5.073 0.336 -0.029 HMC3 CYC 68 CYC HAC1 HAC1 H 0 0 N Y N 21.178 -17.982 -19.158 3.682 4.405 -1.808 HAC1 CYC 69 CYC HAC2 HAC2 H 0 0 N N N 19.412 -17.940 -18.833 3.574 4.907 -0.104 HAC2 CYC 70 CYC HBC1 HBC1 H 0 0 N N N 20.131 -20.213 -19.599 5.717 5.653 -1.014 HBC1 CYC 71 CYC HBC2 HBC2 H 0 0 N N N 19.017 -19.455 -20.786 6.012 4.348 0.160 HBC2 CYC 72 CYC HBC3 HBC3 H 0 0 N N N 20.783 -19.497 -21.111 6.084 4.007 -1.586 HBC3 CYC 73 CYC HHD HHD H 0 1 N N N 18.087 -15.821 -19.072 1.748 3.870 1.026 HHD CYC 74 CYC HD "H D" H 0 1 N N N 16.442 -14.191 -18.275 0.377 0.576 -0.342 HD CYC 75 CYC HMD1 HMD1 H 0 0 N N N 20.927 -11.993 -19.655 -1.162 5.291 0.616 HMD1 CYC 76 CYC HMD2 HMD2 H 0 0 N N N 21.157 -11.694 -17.899 -1.804 4.676 2.159 HMD2 CYC 77 CYC HMD3 HMD3 H 0 0 N N N 21.328 -13.357 -18.557 -0.045 4.812 1.917 HMD3 CYC 78 CYC HAD1 HAD1 H 0 0 N N N 18.176 -10.033 -16.610 -3.988 1.748 1.396 HAD1 CYC 79 CYC HAD2 HAD2 H 0 0 N N N 19.892 -10.500 -16.863 -3.489 3.369 1.936 HAD2 CYC 80 CYC HBD1 HBD1 H 0 0 N N N 19.740 -9.565 -19.206 -3.663 4.199 -0.394 HBD1 CYC 81 CYC HBD2 HBD2 H 0 0 N N N 18.086 -8.983 -18.820 -4.162 2.578 -0.934 HBD2 CYC 82 CYC H2D H2D H 0 1 N N N 20.227 -7.148 -16.168 -7.328 4.344 -0.377 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 1.03 ;InChI=1S/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 ; CYC InChIKey InChI 1.03 VXTXPYZGDQPMHK-GMXXPEQVSA-N CYC SMILES_CANONICAL CACTVS 3.385 "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 3.385 "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" 1.7.6 "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" 1.7.6 "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" 1.7.6 "3-[5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-2-[(Z)-[5-[(Z)-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]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 CYC "Create component" 1999-07-08 RCSB CYC "Modify descriptor" 2011-06-04 RCSB CYC "Modify leaving atom flag" 2014-05-01 RCSB #