data_BL8 # _chem_comp.id BL8 _chem_comp.name ;3-[2-[(Z)-[5-[(Z)-[(3R,4R)-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-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 H36 N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-16 _chem_comp.pdbx_modified_date 2015-12-04 _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 584.662 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BL8 _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 4XTQ _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 BL8 O2D O1 O 0 1 N N N 7.702 3.740 -10.126 -7.037 2.981 -0.148 O2D BL8 1 BL8 CGD C1 C 0 1 N N N 7.029 2.683 -10.254 -6.014 2.882 0.716 CGD BL8 2 BL8 O1D O2 O 0 1 N N N 7.189 1.850 -11.174 -6.214 2.985 1.903 O1D BL8 3 BL8 CBD C2 C 0 1 N N N 5.931 2.351 -9.252 -4.617 2.642 0.205 CBD BL8 4 BL8 CAD C3 C 0 1 N N N 4.548 2.540 -9.935 -3.647 2.570 1.387 CAD BL8 5 BL8 C3D C4 C 0 1 N N N 3.466 2.525 -8.898 -2.250 2.330 0.876 C3D BL8 6 BL8 C2D C5 C 0 1 N N N 2.672 3.637 -8.362 -1.305 3.273 0.624 C2D BL8 7 BL8 CMD C6 C 0 1 N N N 2.761 5.063 -8.778 -1.456 4.762 0.803 CMD BL8 8 BL8 C1D C7 C 0 1 N N N 1.788 3.025 -7.346 -0.153 2.594 0.162 C1D BL8 9 BL8 CHD C8 C 0 1 N N N 0.862 3.888 -6.565 1.115 3.225 -0.229 CHD BL8 10 BL8 C4C C9 C 0 1 N N N 0.204 3.603 -5.417 2.094 2.484 -0.770 C4C BL8 11 BL8 C3C C10 C 0 1 N N R -0.716 4.609 -4.773 3.495 2.966 -1.080 C3C BL8 12 BL8 CAC C11 C 0 1 N N N 0.002 5.885 -4.400 3.458 4.088 -2.086 CAC BL8 13 BL8 CBC C12 C 0 1 N N N 0.872 5.539 -3.431 3.971 5.255 -1.784 CBC BL8 14 BL8 C2C C13 C 0 1 N N R -1.149 3.941 -3.471 4.187 1.725 -1.677 C2C BL8 15 BL8 CMC C14 C 0 1 N N N -2.675 4.010 -3.275 5.380 1.310 -0.814 CMC BL8 16 BL8 C1C C15 C 0 1 N N N -0.496 2.585 -3.567 3.118 0.657 -1.651 C1C BL8 17 BL8 OC O3 O 0 1 N N N -0.607 1.741 -2.690 3.260 -0.484 -2.039 OC BL8 18 BL8 NC N1 N 0 1 N N N 0.210 2.489 -4.712 1.993 1.160 -1.129 NC BL8 19 BL8 C4D C16 C 0 1 N N N 2.948 1.382 -8.140 -1.664 1.074 0.571 C4D BL8 20 BL8 ND N2 N 0 1 N N N 1.955 1.667 -7.234 -0.407 1.293 0.141 ND BL8 21 BL8 CHA C17 C 0 1 N N N 3.499 0.047 -8.399 -2.284 -0.171 0.691 CHA BL8 22 BL8 C1A C18 C 0 1 Y N N 3.102 -1.212 -7.775 -1.548 -1.344 0.477 C1A BL8 23 BL8 C2A C19 C 0 1 Y N N 3.690 -2.489 -8.215 -2.079 -2.615 0.246 C2A BL8 24 BL8 CAA C20 C 0 1 N N N 4.713 -2.763 -9.307 -3.542 -2.970 0.182 CAA BL8 25 BL8 CBA C21 C 0 1 N N N 6.053 -2.966 -8.586 -4.037 -2.832 -1.260 CBA BL8 26 BL8 CGA C22 C 0 1 N N N 7.287 -3.131 -9.465 -5.500 -3.187 -1.324 CGA BL8 27 BL8 O2A O4 O 0 1 N N N 7.136 -3.305 -10.687 -6.086 -3.517 -0.321 O2A BL8 28 BL8 O1A O5 O 0 1 N N N 8.381 -3.044 -8.867 -6.151 -3.138 -2.497 O1A BL8 29 BL8 C3A C23 C 0 1 Y N N 3.044 -3.471 -7.354 -1.019 -3.489 0.087 C3A BL8 30 BL8 CMA C24 C 0 1 N N N 3.259 -4.948 -7.400 -1.119 -4.968 -0.182 CMA BL8 31 BL8 C4A C25 C 0 1 Y N N 2.147 -2.675 -6.498 0.160 -2.755 0.220 C4A BL8 32 BL8 NA N3 N 0 1 Y N N 2.242 -1.344 -6.733 -0.175 -1.445 0.452 NA BL8 33 BL8 CHB C26 C 0 1 N N N 1.366 -3.209 -5.376 1.469 -3.270 0.126 CHB BL8 34 BL8 C1B C27 C 0 1 N N N 1.832 -4.305 -4.517 2.537 -2.530 0.593 C1B BL8 35 BL8 C2B C28 C 0 1 N N N 0.878 -4.901 -3.546 3.895 -2.855 0.418 C2B BL8 36 BL8 CMB C29 C 0 1 N N N -0.516 -4.448 -3.262 4.437 -4.061 -0.306 CMB BL8 37 BL8 C3B C30 C 0 1 N N N 1.641 -6.025 -2.983 4.642 -1.865 1.031 C3B BL8 38 BL8 CAB C31 C 0 1 N N N 1.097 -6.950 -1.945 6.111 -1.788 1.102 CAB BL8 39 BL8 CBB C32 C 0 1 N N N 1.536 -8.188 -1.803 6.693 -0.813 1.793 CBB BL8 40 BL8 C4B C33 C 0 1 N N N 2.964 -5.917 -3.680 3.684 -0.904 1.599 C4B BL8 41 BL8 OB O6 O 0 1 N N N 3.923 -6.723 -3.503 3.962 0.107 2.217 OB BL8 42 BL8 NB N4 N 0 1 N N N 3.053 -4.915 -4.569 2.445 -1.342 1.306 NB BL8 43 BL8 H1 H1 H 0 1 N N N 8.338 3.798 -10.829 -7.915 3.135 0.226 H1 BL8 44 BL8 H2 H2 H 0 1 N N N 6.038 1.308 -8.919 -4.588 1.702 -0.346 H2 BL8 45 BL8 H3 H3 H 0 1 N N N 6.008 3.022 -8.384 -4.326 3.459 -0.455 H3 BL8 46 BL8 H4 H4 H 0 1 N N N 4.531 3.503 -10.467 -3.676 3.510 1.938 H4 BL8 47 BL8 H5 H5 H 0 1 N N N 4.379 1.722 -10.651 -3.938 1.753 2.046 H5 BL8 48 BL8 H6 H6 H 0 1 N N N 2.042 5.660 -8.198 -1.152 5.039 1.813 H6 BL8 49 BL8 H7 H7 H 0 1 N N N 3.779 5.436 -8.594 -0.826 5.280 0.080 H7 BL8 50 BL8 H8 H8 H 0 1 N N N 2.528 5.147 -9.850 -2.497 5.043 0.646 H8 BL8 51 BL8 H9 H9 H 0 1 N N N 0.692 4.875 -6.968 1.258 4.285 -0.081 H9 BL8 52 BL8 H11 H11 H 0 1 N N N -1.585 4.818 -5.414 4.000 3.287 -0.168 H11 BL8 53 BL8 H12 H12 H 0 1 N N N -0.150 6.868 -4.821 3.009 3.929 -3.055 H12 BL8 54 BL8 H14 H14 H 0 1 N N N 1.514 6.287 -2.990 4.420 5.413 -0.815 H14 BL8 55 BL8 H15 H15 H 0 1 N N N 0.927 4.514 -3.096 3.944 6.058 -2.505 H15 BL8 56 BL8 H17 H17 H 0 1 N N N -0.680 4.487 -2.639 4.507 1.923 -2.700 H17 BL8 57 BL8 H18 H18 H 0 1 N N N -2.946 3.519 -2.329 5.027 1.001 0.169 H18 BL8 58 BL8 H19 H19 H 0 1 N N N -2.994 5.062 -3.247 5.902 0.481 -1.291 H19 BL8 59 BL8 H20 H20 H 0 1 N N N -3.175 3.498 -4.110 6.062 2.154 -0.707 H20 BL8 60 BL8 H22 H22 H 0 1 N N N 4.288 -0.011 -9.135 -3.332 -0.230 0.948 H22 BL8 61 BL8 H24 H24 H 0 1 N N N 4.775 -1.908 -9.997 -3.681 -3.998 0.517 H24 BL8 62 BL8 H25 H25 H 0 1 N N N 4.440 -3.668 -9.869 -4.108 -2.298 0.826 H25 BL8 63 BL8 H26 H26 H 0 1 N N N 5.963 -3.869 -7.965 -3.897 -1.804 -1.595 H26 BL8 64 BL8 H27 H27 H 0 1 N N N 6.219 -2.092 -7.940 -3.471 -3.505 -1.904 H27 BL8 65 BL8 H28 H28 H 0 1 N N N 9.092 -3.131 -9.491 -7.089 -3.374 -2.488 H28 BL8 66 BL8 H29 H29 H 0 1 N N N 4.076 -5.222 -6.716 -1.143 -5.140 -1.258 H29 BL8 67 BL8 H30 H30 H 0 1 N N N 2.336 -5.462 -7.093 -0.255 -5.475 0.248 H30 BL8 68 BL8 H31 H31 H 0 1 N N N 3.523 -5.248 -8.425 -2.031 -5.358 0.269 H31 BL8 69 BL8 H32 H32 H 0 1 N N N 1.775 -0.610 -6.240 0.450 -0.714 0.580 H32 BL8 70 BL8 H33 H33 H 0 1 N N N 0.399 -2.774 -5.172 1.636 -4.243 -0.311 H33 BL8 71 BL8 H35 H35 H 0 1 N N N -0.963 -5.095 -2.492 4.582 -3.819 -1.358 H35 BL8 72 BL8 H36 H36 H 0 1 N N N -0.498 -3.409 -2.902 5.391 -4.351 0.135 H36 BL8 73 BL8 H37 H37 H 0 1 N N N -1.115 -4.507 -4.183 3.730 -4.886 -0.217 H37 BL8 74 BL8 H38 H38 H 0 1 N N N 0.317 -6.595 -1.287 6.715 -2.524 0.592 H38 BL8 75 BL8 H39 H39 H 0 1 N N N 1.116 -8.826 -1.039 6.092 -0.132 2.378 H39 BL8 76 BL8 H40 H40 H 0 1 N N N 2.315 -8.562 -2.451 7.767 -0.702 1.770 H40 BL8 77 BL8 H10 H10 H 0 1 N N N 0.689 1.659 -4.997 1.181 0.641 -1.016 H10 BL8 78 BL8 H13 H13 H 0 1 N N N 3.836 -4.670 -5.140 1.619 -0.899 1.555 H13 BL8 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 BL8 O1D CGD DOUB N N 1 BL8 O2A CGA DOUB N N 2 BL8 CGD O2D SING N N 3 BL8 CGD CBD SING N N 4 BL8 CAD CBD SING N N 5 BL8 CAD C3D SING N N 6 BL8 CGA O1A SING N N 7 BL8 CGA CBA SING N N 8 BL8 CAA CBA SING N N 9 BL8 CAA C2A SING N N 10 BL8 C3D C2D DOUB N N 11 BL8 C3D C4D SING N N 12 BL8 CMD C2D SING N N 13 BL8 CHA C4D DOUB N Z 14 BL8 CHA C1A SING N N 15 BL8 C2D C1D SING N N 16 BL8 C2A C1A DOUB Y N 17 BL8 C2A C3A SING Y N 18 BL8 C4D ND SING N N 19 BL8 C1A NA SING Y N 20 BL8 CMA C3A SING N N 21 BL8 C3A C4A DOUB Y N 22 BL8 C1D ND DOUB N N 23 BL8 C1D CHD SING N N 24 BL8 NA C4A SING Y N 25 BL8 CHD C4C DOUB N Z 26 BL8 C4A CHB SING N N 27 BL8 C4C C3C SING N N 28 BL8 C4C NC SING N N 29 BL8 CHB C1B DOUB N Z 30 BL8 C3C CAC SING N N 31 BL8 C3C C2C SING N N 32 BL8 NC C1C SING N N 33 BL8 NB C1B SING N N 34 BL8 NB C4B SING N N 35 BL8 C1B C2B SING N N 36 BL8 CAC CBC DOUB N N 37 BL8 C4B OB DOUB N N 38 BL8 C4B C3B SING N N 39 BL8 C1C C2C SING N N 40 BL8 C1C OC DOUB N N 41 BL8 C2B CMB SING N N 42 BL8 C2B C3B DOUB N N 43 BL8 C2C CMC SING N N 44 BL8 C3B CAB SING N N 45 BL8 CAB CBB DOUB N N 46 BL8 O2D H1 SING N N 47 BL8 CBD H2 SING N N 48 BL8 CBD H3 SING N N 49 BL8 CAD H4 SING N N 50 BL8 CAD H5 SING N N 51 BL8 CMD H6 SING N N 52 BL8 CMD H7 SING N N 53 BL8 CMD H8 SING N N 54 BL8 CHD H9 SING N N 55 BL8 C3C H11 SING N N 56 BL8 CAC H12 SING N N 57 BL8 CBC H14 SING N N 58 BL8 CBC H15 SING N N 59 BL8 C2C H17 SING N N 60 BL8 CMC H18 SING N N 61 BL8 CMC H19 SING N N 62 BL8 CMC H20 SING N N 63 BL8 CHA H22 SING N N 64 BL8 CAA H24 SING N N 65 BL8 CAA H25 SING N N 66 BL8 CBA H26 SING N N 67 BL8 CBA H27 SING N N 68 BL8 O1A H28 SING N N 69 BL8 CMA H29 SING N N 70 BL8 CMA H30 SING N N 71 BL8 CMA H31 SING N N 72 BL8 NA H32 SING N N 73 BL8 CHB H33 SING N N 74 BL8 CMB H35 SING N N 75 BL8 CMB H36 SING N N 76 BL8 CMB H37 SING N N 77 BL8 CAB H38 SING N N 78 BL8 CBB H39 SING N N 79 BL8 CBB H40 SING N N 80 BL8 NC H10 SING N N 81 BL8 NB H13 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 BL8 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/h7-8,13-15,19-20,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,29-15-/t19-,20-/m1/s1 ; BL8 InChIKey InChI 1.03 WLDQKQLRZDEERT-IFTFHFPBSA-N BL8 SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1[C@@H](C=C)/C(NC1=O)=C/C2=NC(=C/c3[nH]c(\C=C\4NC(=O)C(=C\4C)C=C)c(C)c3CCC(O)=O)\C(=C2C)CCC(O)=O" BL8 SMILES CACTVS 3.385 "C[CH]1[CH](C=C)C(NC1=O)=CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O" BL8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(c([nH]c1/C=C\2/C(=C(C(=O)N2)C=C)C)/C=C\3/C(=C(C(=N3)/C=C\4/[C@@H]([C@H](C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O" BL8 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)C=C)C)C=C3C(=C(C(=N3)C=C4C(C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O" # 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 BL8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 ;3-[2-[(Z)-[5-[(Z)-[(3R,4R)-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-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 BL8 "Create component" 2015-03-16 RCSB BL8 "Initial release" 2015-12-09 RCSB #