data_LBW # _chem_comp.id LBW _chem_comp.name ;3-[2-[(Z)-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-1-ium-2-ylidene]methyl]-5-[(Z)-[(3E,4R)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H37 N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2011-12-31 _chem_comp.pdbx_modified_date 2012-01-06 _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 585.670 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LBW _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 3S7Q _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 LBW C1A C1A C 0 1 N N N -7.635 16.226 3.846 -3.287 0.940 2.158 C1A LBW 1 LBW C1B C1B C 0 1 Y N N -8.119 18.242 7.713 -0.186 2.556 -0.187 C1B LBW 2 LBW O1B O1B O 0 1 N N N -10.743 22.598 12.057 6.449 4.113 0.748 O1B LBW 3 LBW C1C C1C C 0 1 N N N -12.603 18.671 7.844 1.720 -1.227 0.226 C1C LBW 4 LBW O1C O1C O 0 1 N N N -15.168 22.658 7.317 6.452 -2.941 1.094 O1C LBW 5 LBW C1D C1D C 0 1 N N N -15.135 16.823 4.328 -2.129 -2.764 -0.444 C1D LBW 6 LBW C2A C2A C 0 1 N N R -6.258 16.020 3.924 -4.479 1.696 1.616 C2A LBW 7 LBW C2B C2B C 0 1 Y N N -7.963 18.997 8.842 0.941 3.251 -0.639 C2B LBW 8 LBW O2B O2B O 0 1 N N N -8.916 23.599 11.289 5.964 3.438 -1.300 O2B LBW 9 LBW C2C C2C C 0 1 N N N -13.927 18.934 8.108 2.368 -2.431 0.588 C2C LBW 10 LBW O2C O2C O 0 1 N N N -16.688 21.555 8.491 6.970 -3.170 -1.042 O2C LBW 11 LBW C2D C2D C 0 1 N N N -15.384 15.818 3.425 -3.456 -3.225 -0.460 C2D LBW 12 LBW C3A C3A C 0 1 N N N -5.945 16.420 5.242 -3.885 2.673 0.620 C3A LBW 13 LBW C3B C3B C 0 1 Y N N -9.179 19.418 9.271 2.012 2.405 -0.587 C3B LBW 14 LBW C3C C3C C 0 1 N N N -14.701 18.280 7.196 1.418 -3.405 0.586 C3C LBW 15 LBW C3D C3D C 0 1 N N N -16.409 16.176 2.636 -4.223 -2.260 -1.093 C3D LBW 16 LBW C4A C4A C 0 1 N N N -7.037 17.039 5.798 -2.438 2.414 0.662 C4A LBW 17 LBW C4B C4B C 0 1 Y N N -10.138 18.897 8.434 1.559 1.169 -0.100 C4B LBW 18 LBW C4C C4C C 0 1 N N N -13.888 17.651 6.318 0.199 -2.787 0.223 C4C LBW 19 LBW C4D C4D C 0 1 N N N -16.776 17.409 3.052 -3.312 -1.176 -1.471 C4D LBW 20 LBW CAA CAA C 0 1 N N N -4.711 16.333 5.821 -4.531 3.568 -0.128 CAA LBW 21 LBW CAB CAB C 0 1 N N N -9.425 20.322 10.511 3.427 2.739 -0.982 CAB LBW 22 LBW CAC CAC C 0 1 N N N -14.475 19.759 9.271 3.829 -2.603 0.914 CAC LBW 23 LBW CAD CAD C 0 1 N N N -16.921 15.414 1.635 -5.675 -2.314 -1.339 CAD LBW 24 LBW CBA CBA C 0 1 N N N -3.486 15.648 5.194 -6.002 3.811 0.091 CBA LBW 25 LBW CBB CBB C 0 1 N N N -9.726 21.747 10.025 4.181 3.283 0.233 CBB LBW 26 LBW CBC CBC C 0 1 N N N -14.370 21.286 9.156 4.620 -2.805 -0.381 CBC LBW 27 LBW CBD CBD C 0 1 N N N -18.206 15.720 0.887 -6.262 -1.368 -2.065 CBD LBW 28 LBW CGB CGB C 0 1 N N N -9.807 22.730 11.222 5.597 3.617 -0.163 CGB LBW 29 LBW CGC CGC C 0 1 N N N -15.499 21.838 8.219 6.081 -2.977 -0.055 CGC LBW 30 LBW CHB CHB C 0 1 N N N -7.063 17.650 7.041 -1.490 3.075 -0.087 CHB LBW 31 LBW CHC CHC C 0 1 N N N -11.511 19.146 8.579 2.335 0.036 0.104 CHC LBW 32 LBW CHD CHD C 0 1 N N N -14.132 16.806 5.253 -1.053 -3.437 0.098 CHD LBW 33 LBW CMA CMA C 0 1 N N N -5.957 14.536 3.671 -5.445 0.739 0.915 CMA LBW 34 LBW CMB CMB C 0 1 N N N -6.603 19.329 9.520 0.968 4.685 -1.102 CMB LBW 35 LBW CMC CMC C 0 1 N N N -16.268 18.268 7.138 1.625 -4.862 0.909 CMC LBW 36 LBW CMD CMD C 0 1 N N N -14.613 14.473 3.329 -3.953 -4.530 0.106 CMD LBW 37 LBW N_A N_A N 0 1 N N N -8.042 16.895 4.930 -2.178 1.408 1.568 N_A LBW 38 LBW O_A O_A O 0 1 N N N -8.338 15.944 2.844 -3.327 0.061 2.993 O_A LBW 39 LBW N_B N_B N 0 1 Y N N -9.466 18.186 7.488 0.198 1.280 0.136 N_B LBW 40 LBW N_C N_C N 1 1 N N N -12.618 17.879 6.747 0.428 -1.491 0.013 N_C LBW 41 LBW N_D N_D N 0 1 N N N -16.011 17.797 4.082 -2.074 -1.523 -1.069 N_D LBW 42 LBW O_D O_D O 0 1 N N N -17.664 18.119 2.572 -3.618 -0.148 -2.049 O_D LBW 43 LBW HO2B HO2B H 0 0 N N N -9.055 24.137 12.060 7.346 4.312 0.447 HO2B LBW 44 LBW H2A H2A H 0 1 N N N -5.719 16.632 3.186 -4.987 2.232 2.418 H2A LBW 45 LBW HO1C HO1C H 0 0 N N N -15.949 23.005 6.902 7.896 -3.275 -0.784 HO1C LBW 46 LBW HAA1 HAA1 H 0 0 N N N -4.586 16.781 6.796 -4.001 4.118 -0.891 HAA1 LBW 47 LBW HAB1 HAB1 H 0 0 N N N -10.280 19.938 11.086 3.924 1.840 -1.346 HAB1 LBW 48 LBW HAB2 HAB2 H 0 0 N N N -8.528 20.329 11.148 3.416 3.492 -1.770 HAB2 LBW 49 LBW HAC1 HAC1 H 0 0 N N N -15.540 19.508 9.383 4.194 -1.713 1.427 HAC1 LBW 50 LBW HAC2 HAC2 H 0 0 N N N -13.930 19.457 10.177 3.958 -3.472 1.558 HAC2 LBW 51 LBW HAD1 HAD1 H 0 0 N N N -16.375 14.527 1.351 -6.262 -3.123 -0.931 HAD1 LBW 52 LBW HBA1 HBA1 H 0 0 N N N -2.629 15.729 5.879 -6.358 4.555 -0.622 HBA1 LBW 53 LBW HBA2 HBA2 H 0 0 N N N -3.712 14.587 5.013 -6.550 2.880 -0.052 HBA2 LBW 54 LBW HBA3 HBA3 H 0 0 N N N -3.240 16.138 4.240 -6.163 4.175 1.106 HBA3 LBW 55 LBW HBB1 HBB1 H 0 0 N N N -8.926 22.073 9.344 3.684 4.182 0.596 HBB1 LBW 56 LBW HBB2 HBB2 H 0 0 N N N -10.687 21.750 9.490 4.192 2.530 1.020 HBB2 LBW 57 LBW HBC1 HBC1 H 0 0 N N N -14.476 21.734 10.155 4.255 -3.695 -0.893 HBC1 LBW 58 LBW HBC2 HBC2 H 0 0 N N N -13.388 21.552 8.737 4.491 -1.936 -1.025 HBC2 LBW 59 LBW HBD1 HBD1 H 0 0 N N N -18.544 15.060 0.102 -5.664 -0.610 -2.549 HBD1 LBW 60 LBW HBD2 HBD2 H 0 0 N N N -18.782 16.598 1.140 -7.337 -1.356 -2.170 HBD2 LBW 61 LBW HHB1 HHB1 H 0 0 N N N -6.118 17.667 7.564 -1.747 3.991 -0.597 HHB1 LBW 62 LBW HHC1 HHC1 H 0 0 N N N -11.767 19.812 9.389 3.410 0.123 0.169 HHC1 LBW 63 LBW HHD1 HHD1 H 0 0 N N N -13.416 16.006 5.134 -1.166 -4.459 0.428 HHD1 LBW 64 LBW HMA1 HMA1 H 0 0 N N N -4.872 14.366 3.731 -5.686 -0.089 1.583 HMA1 LBW 65 LBW HMA2 HMA2 H 0 0 N N N -6.466 13.924 4.430 -6.359 1.272 0.654 HMA2 LBW 66 LBW HMA3 HMA3 H 0 0 N N N -6.317 14.254 2.671 -4.979 0.351 0.009 HMA3 LBW 67 LBW HMB1 HMB1 H 0 0 N N N -6.198 20.259 9.094 1.171 5.338 -0.253 HMB1 LBW 68 LBW HMB2 HMB2 H 0 0 N N N -6.754 19.457 10.602 1.750 4.810 -1.851 HMB2 LBW 69 LBW HMB3 HMB3 H 0 0 N N N -5.895 18.506 9.343 0.003 4.945 -1.538 HMB3 LBW 70 LBW HMC1 HMC1 H 0 0 N N N -16.599 17.652 6.289 1.477 -5.022 1.977 HMC1 LBW 71 LBW HMC2 HMC2 H 0 0 N N N -16.666 17.848 8.073 0.910 -5.464 0.349 HMC2 LBW 72 LBW HMC3 HMC3 H 0 0 N N N -16.638 19.296 7.011 2.639 -5.154 0.635 HMC3 LBW 73 LBW HMD1 HMD1 H 0 0 N N N -15.033 13.867 2.513 -4.243 -4.387 1.147 HMD1 LBW 74 LBW HMD2 HMD2 H 0 0 N N N -13.550 14.673 3.128 -4.815 -4.870 -0.468 HMD2 LBW 75 LBW HMD3 HMD3 H 0 0 N N N -14.710 13.926 4.279 -3.161 -5.276 0.049 HMD3 LBW 76 LBW HAD HAD H 0 1 N N N -8.970 17.240 5.071 -1.287 1.074 1.758 HAD LBW 77 LBW HAE HAE H 0 1 N N N -9.898 17.692 6.733 -0.380 0.580 0.476 HAE LBW 78 LBW HAF HAF H 0 1 N N N -11.800 17.509 6.308 -0.242 -0.839 -0.248 HAF LBW 79 LBW HAG HAG H 0 1 N N N -16.084 18.663 4.577 -1.273 -0.989 -1.189 HAG LBW 80 # 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 LBW C1A C2A SING N N 1 LBW C1A N_A SING N N 2 LBW C1B C2B DOUB Y N 3 LBW C1C C2C SING N N 4 LBW C1C CHC DOUB N Z 5 LBW O1C CGC SING N N 6 LBW C1D CHD DOUB N Z 7 LBW C2A C3A SING N N 8 LBW C2B C3B SING Y N 9 LBW C2B CMB SING N N 10 LBW C2C CAC SING N N 11 LBW C2D C1D SING N N 12 LBW C3A C4A SING N N 13 LBW C3A CAA DOUB N E 14 LBW C3B CAB SING N N 15 LBW C3C C2C DOUB N N 16 LBW C3D C2D DOUB N N 17 LBW C3D C4D SING N N 18 LBW C4A CHB DOUB N Z 19 LBW C4B C3B DOUB Y N 20 LBW C4B CHC SING N N 21 LBW C4C C3C SING N N 22 LBW C4C N_C DOUB N N 23 LBW C4D N_D SING N N 24 LBW CAD C3D SING N N 25 LBW CBA CAA SING N N 26 LBW CBB CAB SING N N 27 LBW CBB CGB SING N N 28 LBW CBC CAC SING N N 29 LBW CBD CAD DOUB N N 30 LBW CGB O1B DOUB N N 31 LBW CGB O2B SING N N 32 LBW CGC O2C DOUB N N 33 LBW CGC CBC SING N N 34 LBW CHB C1B SING N N 35 LBW CHD C4C SING N N 36 LBW CMA C2A SING N N 37 LBW CMC C3C SING N N 38 LBW CMD C2D SING N N 39 LBW N_A C4A SING N N 40 LBW O_A C1A DOUB N N 41 LBW N_B C1B SING Y N 42 LBW N_B C4B SING Y N 43 LBW N_C C1C SING N N 44 LBW N_D C1D SING N N 45 LBW O_D C4D DOUB N N 46 LBW O2B HO2B SING N N 47 LBW C2A H2A SING N N 48 LBW O1C HO1C SING N N 49 LBW CAA HAA1 SING N N 50 LBW CAB HAB1 SING N N 51 LBW CAB HAB2 SING N N 52 LBW CAC HAC1 SING N N 53 LBW CAC HAC2 SING N N 54 LBW CAD HAD1 SING N N 55 LBW CBA HBA1 SING N N 56 LBW CBA HBA2 SING N N 57 LBW CBA HBA3 SING N N 58 LBW CBB HBB1 SING N N 59 LBW CBB HBB2 SING N N 60 LBW CBC HBC1 SING N N 61 LBW CBC HBC2 SING N N 62 LBW CBD HBD1 SING N N 63 LBW CBD HBD2 SING N N 64 LBW CHB HHB1 SING N N 65 LBW CHC HHC1 SING N N 66 LBW CHD HHD1 SING N N 67 LBW CMA HMA1 SING N N 68 LBW CMA HMA2 SING N N 69 LBW CMA HMA3 SING N N 70 LBW CMB HMB1 SING N N 71 LBW CMB HMB2 SING N N 72 LBW CMB HMB3 SING N N 73 LBW CMC HMC1 SING N N 74 LBW CMC HMC2 SING N N 75 LBW CMC HMC3 SING N N 76 LBW CMD HMD1 SING N N 77 LBW CMD HMD2 SING N N 78 LBW CMD HMD3 SING N N 79 LBW N_A HAD SING N N 80 LBW N_B HAE SING N N 81 LBW N_C HAF SING N N 82 LBW N_D HAG SING N N 83 # 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 LBW InChI InChI 1.03 ;InChI=1S/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)/p+1/b20-7+,26-13-,27-14-,28-15-/t19-/m1/s1 ; LBW InChIKey InChI 1.03 DKMLMZVDTGOEGU-UAWLBFNISA-O LBW SMILES_CANONICAL CACTVS 3.370 "C/C=C/1[C@@H](C)C(=O)NC/1=C/c2[nH]c(/C=C/3[NH+]=C(/C=C/4NC(=O)C(=C/4C)C=C)C(=C/3CCC(O)=O)C)c(CCC(O)=O)c2C" LBW SMILES CACTVS 3.370 "CC=C1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3[NH+]=C(C=C4NC(=O)C(=C4C)C=C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C" LBW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C/C=C/1\[C@H](C(=O)N\C1=C/c2c(c(c([nH]2)/C=C\3/C(=C(C(=[NH+]3)/C=C\4/C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C" LBW SMILES "OpenEye OEToolkits" 1.7.6 "CC=C1C(C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=[NH+]3)C=C4C(=C(C(=O)N4)C=C)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 LBW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 ;3-[2-[(Z)-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-1-ium-2-ylidene]methyl]-5-[(Z)-[(3E,4R)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-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 LBW "Create component" 2011-12-31 RCSB #