data_RCC # _chem_comp.id RCC _chem_comp.name "3-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-(methoxycarbonyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H38 N4 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Red chlorophyll catabolite" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-02 _chem_comp.pdbx_modified_date 2021-03-01 _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 626.699 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RCC _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 3AGA _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 RCC NA NA N 0 1 N N N -10.999 -23.591 -14.868 1.511 1.256 0.054 NA RCC 1 RCC NB NB N 0 1 N N N -11.233 -23.617 -17.812 -0.310 3.155 -0.366 NB RCC 2 RCC OB OB O 0 1 N N N -11.345 -25.035 -19.649 -2.430 3.486 -1.157 OB RCC 3 RCC NC NC N 0 1 Y N N -9.422 -26.903 -17.842 -5.095 -2.204 -0.543 NC RCC 4 RCC OC OC O 0 1 N N N -7.370 -25.213 -20.340 -6.937 -4.033 0.603 OC RCC 5 RCC ND ND N 0 1 Y N N -10.960 -26.581 -15.316 -1.035 -0.480 -1.040 ND RCC 6 RCC C1A C1A C 0 1 N N N -10.868 -23.902 -13.475 2.045 0.042 0.072 C1A RCC 7 RCC O1A O1A O 0 1 N N N -10.870 -19.856 -10.472 6.562 -0.895 -1.926 O1A RCC 8 RCC C1B C1B C 0 1 N N N -11.217 -22.231 -17.562 0.674 3.978 0.159 C1B RCC 9 RCC C1C C1C C 0 1 Y N N -8.843 -26.620 -19.084 -5.801 -2.059 0.632 C1C RCC 10 RCC C1D C1D C 0 1 Y N N -10.920 -27.966 -15.523 -2.010 -1.302 -1.522 C1D RCC 11 RCC O1D O1D O 0 1 N N N -12.914 -25.310 -10.962 2.344 -2.198 1.892 O1D RCC 12 RCC C2A C2A C 0 1 N N S -10.849 -22.610 -12.649 3.445 0.125 0.644 C2A RCC 13 RCC O2A O2A O 0 1 N N N -8.951 -20.104 -9.388 8.195 -0.780 -0.442 O2A RCC 14 RCC C2B C2B C 0 1 N N N -11.287 -21.553 -18.918 0.200 5.304 0.183 C2B RCC 15 RCC C2C C2C C 0 1 Y N N -9.338 -27.571 -20.030 -5.452 -0.835 1.176 C2C RCC 16 RCC C2D C2D C 0 1 Y N N -10.738 -28.629 -14.276 -1.532 -2.557 -1.616 C2D RCC 17 RCC O2D O2D O 0 1 N N N -11.306 -25.389 -9.362 2.985 -4.164 1.112 O2D RCC 18 RCC C3A C3A C 0 1 N N S -10.983 -21.491 -13.724 3.604 1.630 0.950 C3A RCC 19 RCC C3B C3B C 0 1 N N N -11.345 -22.539 -19.915 -1.084 5.295 -0.330 C3B RCC 20 RCC C3C C3C C 0 1 Y N N -10.238 -28.440 -19.323 -4.527 -0.253 0.308 C3C RCC 21 RCC C3D C3D C 0 1 Y N N -10.677 -27.610 -13.289 -0.183 -2.538 -1.171 C3D RCC 22 RCC C4A C4A C 0 1 N N N -11.055 -22.289 -15.041 2.277 2.212 0.514 C4A RCC 23 RCC C4B C4B C 0 1 N N N -11.313 -23.878 -19.198 -1.390 3.897 -0.677 C4B RCC 24 RCC C4C C4C C 0 1 Y N N -10.267 -28.001 -17.971 -4.330 -1.108 -0.726 C4C RCC 25 RCC C4D C4D C 0 1 Y N N -10.816 -26.357 -13.971 0.102 -1.215 -0.814 C4D RCC 26 RCC CAA CAA C 0 1 N N N -9.588 -22.418 -11.808 4.479 -0.330 -0.387 CAA RCC 27 RCC CAB CAB C 0 1 N N N -11.422 -22.434 -21.381 -1.972 6.457 -0.496 CAB RCC 28 RCC CAC CAC C 0 1 N N N -10.989 -29.577 -19.897 -3.864 1.089 0.487 CAC RCC 29 RCC CAD CAD C 0 1 N N N -10.527 -27.379 -11.858 0.948 -3.366 -0.965 CAD RCC 30 RCC CBA CBA C 0 1 N N N -9.858 -22.115 -10.341 5.865 -0.359 0.260 CBA RCC 31 RCC CBB CBB C 0 1 N N N -11.454 -21.323 -22.146 -3.190 6.295 -1.008 CBB RCC 32 RCC CBC CBC C 0 1 N N N -10.288 -30.899 -19.699 -2.562 0.913 1.273 CBC RCC 33 RCC CBD CBD C 0 1 N N R -10.588 -25.834 -11.652 2.048 -2.477 -0.428 CBD RCC 34 RCC OBD OBD O 0 1 N N N -10.382 -28.185 -10.937 1.021 -4.559 -1.178 OBD RCC 35 RCC CED CED C 0 1 N N N -12.283 -25.074 -8.346 3.370 -4.538 2.461 CED RCC 36 RCC CGA CGA C 0 1 N N N -9.981 -20.638 -10.106 6.899 -0.697 -0.783 CGA RCC 37 RCC CGD CGD C 0 1 N N N -11.722 -25.489 -10.681 2.470 -2.936 0.944 CGD RCC 38 RCC CHA CHA C 0 1 N N N -10.768 -25.218 -13.064 1.432 -1.099 -0.356 CHA RCC 39 RCC CHB CHB C 0 1 N N N -11.151 -21.611 -16.336 1.923 3.564 0.590 CHB RCC 40 RCC CHC CHC C 0 1 N N N -7.904 -25.508 -19.265 -6.715 -2.988 1.180 CHC RCC 41 RCC CHD CHD C 0 1 N N N -11.057 -28.596 -16.857 -3.406 -0.872 -1.893 CHD RCC 42 RCC CMA CMA C 0 1 N N N -12.240 -20.687 -13.481 3.828 1.857 2.446 CMA RCC 43 RCC CMB CMB C 0 1 N N N -11.280 -20.089 -19.025 0.954 6.511 0.677 CMB RCC 44 RCC CMC CMC C 0 1 N N N -9.002 -27.653 -21.453 -5.971 -0.243 2.461 CMC RCC 45 RCC CMD CMD C 0 1 N N N -10.643 -30.078 -14.055 -2.291 -3.764 -2.104 CMD RCC 46 RCC HNB HNB H 0 1 N N N -11.193 -24.322 -17.104 -0.232 2.196 -0.493 HNB RCC 47 RCC HNC HNC H 0 1 N N N -9.255 -26.397 -16.996 -5.138 -2.969 -1.137 HNC RCC 48 RCC HND HND H 0 1 N N N -11.073 -25.882 -16.022 -1.128 0.473 -0.885 HND RCC 49 RCC H2A H2A H 0 1 N N N -11.653 -22.612 -11.899 3.524 -0.464 1.558 H2A RCC 50 RCC H3A H3A H 0 1 N N N -10.161 -20.760 -13.721 4.422 2.057 0.368 H3A RCC 51 RCC HAA HAA H 0 1 N N N -9.002 -23.347 -11.860 4.223 -1.328 -0.743 HAA RCC 52 RCC HAAA HAAA H 0 0 N N N -9.024 -21.573 -12.230 4.485 0.364 -1.227 HAAA RCC 53 RCC HAB HAB H 0 1 N N N -11.458 -23.372 -21.916 -1.636 7.440 -0.204 HAB RCC 54 RCC HAC HAC H 0 1 N N N -11.971 -29.628 -19.405 -3.643 1.518 -0.490 HAC RCC 55 RCC HACA HACA H 0 0 N N N -11.107 -29.405 -20.977 -4.532 1.754 1.035 HACA RCC 56 RCC HBA HBA H 0 1 N N N -10.798 -22.603 -10.044 6.088 0.618 0.688 HBA RCC 57 RCC HBAA HBAA H 0 0 N N N -9.024 -22.504 -9.738 5.883 -1.113 1.047 HBAA RCC 58 RCC HBB HBB H 0 1 N N N -11.512 -21.409 -23.221 -3.842 7.148 -1.130 HBB RCC 59 RCC HBBA HBBA H 0 0 N N N -11.422 -20.348 -21.683 -3.527 5.312 -1.301 HBBA RCC 60 RCC HBC HBC H 0 1 N N N -10.890 -31.704 -20.144 -2.783 0.484 2.250 HBC RCC 61 RCC HBCA HBCA H 0 0 N N N -9.302 -30.867 -20.185 -1.894 0.248 0.726 HBCA RCC 62 RCC HBCB HBCB H 0 0 N N N -10.161 -31.089 -18.623 -2.083 1.884 1.403 HBCB RCC 63 RCC HBD HBD H 0 1 N N N -9.676 -25.423 -11.196 2.901 -2.478 -1.107 HBD RCC 64 RCC HED HED H 0 1 N N N -11.791 -25.033 -7.363 3.770 -5.552 2.457 HED RCC 65 RCC HEDA HEDA H 0 0 N N N -12.741 -24.099 -8.568 4.131 -3.848 2.827 HEDA RCC 66 RCC HEDB HEDB H 0 0 N N N -13.062 -25.850 -8.333 2.497 -4.495 3.113 HEDB RCC 67 RCC HHB HHB H 0 1 N N N -11.172 -20.531 -16.327 2.624 4.284 0.985 HHB RCC 68 RCC HHC HHC H 0 1 N N N -7.663 -24.907 -18.401 -7.214 -2.769 2.112 HHC RCC 69 RCC HHD HHD H 0 1 N N N -10.732 -29.642 -16.754 -3.404 0.188 -2.147 HHD RCC 70 RCC HHDA HHDA H 0 0 N N N -12.118 -28.524 -17.140 -3.749 -1.451 -2.751 HHDA RCC 71 RCC HMA HMA H 0 1 N N N -12.326 -19.900 -14.245 4.732 1.335 2.762 HMA RCC 72 RCC HMAA HMAA H 0 0 N N N -13.116 -21.350 -13.538 3.938 2.924 2.640 HMAA RCC 73 RCC HMAB HMAB H 0 0 N N N -12.193 -20.226 -12.483 2.974 1.472 3.004 HMAB RCC 74 RCC HMB HMB H 0 1 N N N -11.337 -19.798 -20.084 1.512 6.954 -0.148 HMB RCC 75 RCC HMBA HMBA H 0 0 N N N -12.146 -19.678 -18.485 0.250 7.242 1.073 HMBA RCC 76 RCC HMBB HMBB H 0 0 N N N -10.352 -19.694 -18.586 1.646 6.210 1.464 HMBB RCC 77 RCC HMC HMC H 0 1 N N N -8.128 -28.308 -21.587 -5.330 -0.548 3.288 HMC RCC 78 RCC HMCA HMCA H 0 0 N N N -9.857 -28.065 -22.008 -5.973 0.845 2.385 HMCA RCC 79 RCC HMCB HMCB H 0 0 N N N -8.768 -26.648 -21.833 -6.987 -0.596 2.639 HMCB RCC 80 RCC HMD HMD H 0 1 N N N -9.590 -30.391 -14.119 -2.160 -3.865 -3.181 HMD RCC 81 RCC HMDA HMDA H 0 0 N N N -11.038 -30.323 -13.058 -1.912 -4.657 -1.607 HMDA RCC 82 RCC HMDB HMDB H 0 0 N N N -11.230 -30.605 -14.822 -3.350 -3.644 -1.877 HMDB RCC 83 RCC HO2A HO2A H 0 0 N N N -9.090 -19.171 -9.280 8.821 -0.999 -1.145 HO2A RCC 84 # # 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 RCC NA C1A SING N N 1 RCC NA C4A DOUB N N 2 RCC NB C1B SING N N 3 RCC NB C4B SING N N 4 RCC OB C4B DOUB N N 5 RCC NC C1C SING Y N 6 RCC NC C4C SING Y N 7 RCC OC CHC DOUB N N 8 RCC ND C1D SING Y N 9 RCC ND C4D SING Y N 10 RCC C1A C2A SING N N 11 RCC C1A CHA DOUB N N 12 RCC O1A CGA DOUB N N 13 RCC C1B C2B SING N N 14 RCC C1B CHB DOUB N Z 15 RCC C1C C2C DOUB Y N 16 RCC C1C CHC SING N N 17 RCC C1D C2D DOUB Y Z 18 RCC C1D CHD SING N N 19 RCC O1D CGD DOUB N N 20 RCC C2A C3A SING N N 21 RCC C2A CAA SING N N 22 RCC O2A CGA SING N N 23 RCC C2B C3B DOUB N N 24 RCC C2B CMB SING N N 25 RCC C2C C3C SING Y N 26 RCC C2C CMC SING N N 27 RCC C2D C3D SING Y N 28 RCC C2D CMD SING N N 29 RCC O2D CED SING N N 30 RCC O2D CGD SING N N 31 RCC C3A C4A SING N N 32 RCC C3A CMA SING N N 33 RCC C3B C4B SING N N 34 RCC C3B CAB SING N N 35 RCC C3C C4C DOUB Y N 36 RCC C3C CAC SING N N 37 RCC C3D C4D DOUB Y N 38 RCC C3D CAD SING N N 39 RCC C4A CHB SING N N 40 RCC C4C CHD SING N N 41 RCC C4D CHA SING N N 42 RCC CAA CBA SING N N 43 RCC CAB CBB DOUB N N 44 RCC CAC CBC SING N N 45 RCC CAD CBD SING N N 46 RCC CAD OBD DOUB N N 47 RCC CBA CGA SING N N 48 RCC CBD CGD SING N N 49 RCC CBD CHA SING N N 50 RCC NB HNB SING N N 51 RCC NC HNC SING N N 52 RCC ND HND SING N N 53 RCC C2A H2A SING N N 54 RCC C3A H3A SING N N 55 RCC CAA HAA SING N N 56 RCC CAA HAAA SING N N 57 RCC CAB HAB SING N N 58 RCC CAC HAC SING N N 59 RCC CAC HACA SING N N 60 RCC CBA HBA SING N N 61 RCC CBA HBAA SING N N 62 RCC CBB HBB SING N N 63 RCC CBB HBBA SING N N 64 RCC CBC HBC SING N N 65 RCC CBC HBCA SING N N 66 RCC CBC HBCB SING N N 67 RCC CBD HBD SING N N 68 RCC CED HED SING N N 69 RCC CED HEDA SING N N 70 RCC CED HEDB SING N N 71 RCC CHB HHB SING N N 72 RCC CHC HHC SING N N 73 RCC CHD HHD SING N N 74 RCC CHD HHDA SING N N 75 RCC CMA HMA SING N N 76 RCC CMA HMAA SING N N 77 RCC CMA HMAB SING N N 78 RCC CMB HMB SING N N 79 RCC CMB HMBA SING N N 80 RCC CMB HMBB SING N N 81 RCC CMC HMC SING N N 82 RCC CMC HMCA SING N N 83 RCC CMC HMCB SING N N 84 RCC CMD HMD SING N N 85 RCC CMD HMDA SING N N 86 RCC CMD HMDB SING N N 87 RCC O2A HO2A SING N N 88 # # 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 RCC SMILES ACDLabs 12.01 "O=C5C(\C=C)=C(\C(=C\C4=N/C(=C2\c1nc(c(c1C(=O)C2C(=O)OC)C)Cc3c(c(c(C=O)n3)C)CC)C(CCC(=O)O)C4C)N5)C" RCC SMILES_CANONICAL CACTVS 3.370 "CCc1c(C)c([nH]c1Cc2[nH]c3\C([C@@H](C(=O)OC)C(=O)c3c2C)=C4/N=C(\C=C5/NC(=O)C(=C5C)C=C)[C@@H](C)[C@@H]4CCC(O)=O)C=O" RCC SMILES CACTVS 3.370 "CCc1c(C)c([nH]c1Cc2[nH]c3C([CH](C(=O)OC)C(=O)c3c2C)=C4N=C(C=C5NC(=O)C(=C5C)C=C)[CH](C)[CH]4CCC(O)=O)C=O" RCC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCc1c(c([nH]c1Cc2c(c3c([nH]2)/C(=C\4/[C@H]([C@@H](C(=N4)/C=C\5/C(=C(C(=O)N5)C=C)C)C)CCC(=O)O)/[C@H](C3=O)C(=O)OC)C)C=O)C" RCC SMILES "OpenEye OEToolkits" 1.7.0 "CCc1c(c([nH]c1Cc2c(c3c([nH]2)C(=C4C(C(C(=N4)C=C5C(=C(C(=O)N5)C=C)C)C)CCC(=O)O)C(C3=O)C(=O)OC)C)C=O)C" RCC InChI InChI 1.03 "InChI=1S/C35H38N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12,14,17,21,30,36,38H,2,8,10-11,13H2,1,3-7H3,(H,39,44)(H,41,42)/b23-12-,31-29-/t17-,21-,30+/m0/s1" RCC InChIKey InChI 1.03 ZDEZVOKVUGXDCZ-FATBKOMMSA-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 RCC "SYSTEMATIC NAME" ACDLabs 12.01 "3-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-(methoxycarbonyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoic acid" RCC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-[(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-methanoyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-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 RCC "Create component" 2010-04-02 PDBJ RCC "Modify aromatic_flag" 2011-06-04 RCSB RCC "Modify descriptor" 2011-06-04 RCSB RCC "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RCC _pdbx_chem_comp_synonyms.name "Red chlorophyll catabolite" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##