data_23E # _chem_comp.id 23E _chem_comp.name "(2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H38 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-01-06 _chem_comp.pdbx_modified_date 2011-06-04 _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 630.732 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 23E _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 3Q0Z _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 23E N1 N1 N 0 1 N N N 20.729 3.477 -15.365 -1.448 3.048 0.161 N1 23E 1 23E C2 C2 C 0 1 N N N 20.356 3.668 -16.768 -2.790 3.498 0.540 C2 23E 2 23E C3 C3 C 0 1 N N N 20.965 4.938 -17.348 -3.777 2.371 0.377 C3 23E 3 23E N4 N4 N 0 1 N N N 22.284 5.177 -17.127 -3.767 1.623 -0.744 N4 23E 4 23E C5 C5 C 0 1 Y N N 22.954 6.320 -17.619 -4.564 0.481 -0.828 C5 23E 5 23E O6 O6 O 0 1 N N N 20.255 5.694 -18.000 -4.581 2.138 1.255 O6 23E 6 23E C7 C7 C 0 1 Y N N 22.233 7.441 -18.078 -4.197 -0.560 -1.675 C7 23E 7 23E C8 C8 C 0 1 Y N N 22.913 8.557 -18.556 -4.980 -1.688 -1.761 C8 23E 8 23E C9 C9 C 0 1 Y N N 24.322 8.566 -18.577 -6.147 -1.788 -0.994 C9 23E 9 23E C10 C10 C 0 1 Y N N 25.036 7.450 -18.099 -6.512 -0.738 -0.143 C10 23E 10 23E C11 C11 C 0 1 Y N N 24.357 6.323 -17.622 -5.720 0.385 -0.059 C11 23E 11 23E C12 C12 C 0 1 N N N 25.011 9.805 -19.104 -6.987 -2.990 -1.082 C12 23E 12 23E C13 C13 C 0 1 N N N 26.223 10.162 -18.678 -8.113 -3.084 -0.342 C13 23E 13 23E C14 C14 C 0 1 N N N 26.956 11.345 -19.138 -8.923 -4.245 -0.427 C14 23E 14 23E O15 O15 O 0 1 N N N 26.273 12.363 -19.709 -8.604 -5.156 -1.167 O15 23E 15 23E C16 C16 C 0 1 N N N 18.813 3.525 -16.897 -3.210 4.696 -0.330 C16 23E 16 23E C17 C17 C 0 1 N N N 20.824 2.450 -17.606 -2.788 3.992 2.001 C17 23E 17 23E C18 C18 C 0 1 N N N 18.545 2.976 -18.313 -3.448 5.878 0.633 C18 23E 18 23E C19 C19 C 0 1 N N N 19.929 2.567 -18.864 -2.602 5.525 1.884 C19 23E 19 23E O20 O20 O 0 1 N N N 28.179 11.369 -18.980 -10.047 -4.339 0.313 O20 23E 20 23E C21 C21 C 0 1 N N N 20.507 4.423 -14.414 -0.842 2.071 0.863 C21 23E 21 23E C22 C22 C 0 1 Y N N 20.878 4.109 -12.994 0.461 1.542 0.417 C22 23E 22 23E C23 C23 C 0 1 Y N N 20.115 4.632 -11.935 1.052 2.072 -0.735 C23 23E 23 23E C24 C24 C 0 1 Y N N 20.386 4.305 -10.604 2.258 1.626 -1.202 C24 23E 24 23E C25 C25 C 0 1 Y N N 21.896 3.173 -12.735 1.074 0.527 1.162 C25 23E 25 23E N26 N26 N 0 1 Y N N 23.062 2.022 -10.850 3.152 -0.891 1.181 N26 23E 26 23E C27 C27 C 0 1 Y N N 22.141 2.839 -11.387 2.299 0.063 0.701 C27 23E 27 23E C28 C28 C 0 1 Y N N 21.417 3.407 -10.356 2.886 0.602 -0.475 C28 23E 28 23E C29 C29 C 0 1 Y N N 21.992 2.793 -9.104 4.098 -0.077 -0.674 C29 23E 29 23E C30 C30 C 0 1 Y N N 22.971 1.987 -9.533 4.230 -0.989 0.330 C30 23E 30 23E C31 C31 C 0 1 N N N 21.461 3.103 -7.720 5.076 0.159 -1.796 C31 23E 31 23E C32 C32 C 0 1 Y N N 23.839 1.110 -8.674 5.348 -1.944 0.481 C32 23E 32 23E C33 C33 C 0 1 N N N 21.746 4.540 -7.170 4.385 -0.098 -3.137 C33 23E 33 23E C34 C34 C 0 1 N N N 21.080 4.753 -5.784 5.378 0.142 -4.276 C34 23E 34 23E C35 C35 C 0 1 N N N 19.564 4.446 -5.871 5.872 1.589 -4.226 C35 23E 35 23E C36 C36 C 0 1 N N N 19.366 2.953 -6.242 6.563 1.845 -2.885 C36 23E 36 23E C37 C37 C 0 1 N N N 19.939 2.739 -7.663 5.570 1.606 -1.746 C37 23E 37 23E O38 O38 O 0 1 N N N 19.959 5.495 -14.632 -1.368 1.626 1.865 O38 23E 38 23E C39 C39 C 0 1 Y N N 24.336 1.604 -7.454 5.909 -2.493 -0.679 C39 23E 39 23E C40 C40 C 0 1 Y N N 25.018 0.751 -6.571 6.928 -3.414 -0.589 C40 23E 40 23E C41 C41 C 0 1 Y N N 25.227 -0.591 -6.939 7.399 -3.805 0.654 C41 23E 41 23E C42 C42 C 0 1 Y N N 24.757 -1.080 -8.175 6.865 -3.262 1.802 C42 23E 42 23E C43 C43 C 0 1 Y N N 24.061 -0.236 -9.058 5.846 -2.310 1.732 C43 23E 43 23E C44 C44 C 0 1 N N N 24.051 1.277 -11.624 2.990 -1.684 2.408 C44 23E 44 23E N45 N45 N 0 1 N N N 23.570 -0.775 -10.290 5.424 -1.734 2.917 N45 23E 45 23E C46 C46 C 0 1 N N N 23.544 -0.135 -11.494 4.185 -1.425 3.288 C46 23E 46 23E O47 O47 O 0 1 N N N 23.093 -0.685 -12.499 4.010 -0.917 4.375 O47 23E 47 23E HN1 HN1 H 0 1 N N N 21.164 2.618 -15.096 -0.998 3.451 -0.598 HN1 23E 48 23E HN4 HN4 H 0 1 N N N 22.805 4.513 -16.591 -3.206 1.879 -1.493 HN4 23E 49 23E H7 H7 H 0 1 N N N 21.153 7.434 -18.059 -3.296 -0.482 -2.266 H7 23E 50 23E H8 H8 H 0 1 N N N 22.362 9.415 -18.910 -4.694 -2.496 -2.419 H8 23E 51 23E H10 H10 H 0 1 N N N 26.116 7.464 -18.101 -7.412 -0.810 0.450 H10 23E 52 23E H11 H11 H 0 1 N N N 24.906 5.466 -17.261 -6.001 1.195 0.597 H11 23E 53 23E H12 H12 H 0 1 N N N 24.510 10.414 -19.842 -6.704 -3.799 -1.740 H12 23E 54 23E H13 H13 H 0 1 N N N 26.699 9.534 -17.940 -8.396 -2.275 0.316 H13 23E 55 23E H16 H16 H 0 1 N N N 18.425 2.833 -16.135 -2.415 4.943 -1.034 H16 23E 56 23E H16A H16A H 0 0 N N N 18.323 4.500 -16.762 -4.127 4.463 -0.870 H16A 23E 57 23E H17 H17 H 0 1 N N N 21.894 2.505 -17.853 -3.738 3.759 2.484 H17 23E 58 23E H17A H17A H 0 0 N N N 20.670 1.499 -17.075 -1.961 3.546 2.554 H17A 23E 59 23E H18 H18 H 0 1 N N N 17.867 2.110 -18.275 -3.101 6.810 0.187 H18 23E 60 23E H18A H18A H 0 0 N N N 18.082 3.744 -18.949 -4.504 5.951 0.893 H18A 23E 61 23E H19 H19 H 0 1 N N N 20.319 3.323 -19.561 -2.990 6.031 2.768 H19 23E 62 23E H19A H19A H 0 0 N N N 19.875 1.611 -19.405 -1.553 5.776 1.723 H19A 23E 63 23E HO20 HO20 H 0 0 N N N 28.526 12.187 -19.315 -10.533 -5.165 0.187 HO20 23E 64 23E H23 H23 H 0 1 N N N 19.299 5.304 -12.156 0.541 2.857 -1.272 H23 23E 65 23E H24 H24 H 0 1 N N N 19.814 4.735 -9.796 2.707 2.043 -2.092 H24 23E 66 23E H25 H25 H 0 1 N N N 22.467 2.728 -13.537 0.616 0.124 2.053 H25 23E 67 23E H31 H31 H 0 1 N N N 22.038 2.471 -7.029 5.923 -0.519 -1.688 H31 23E 68 23E H33 H33 H 0 1 N N N 22.833 4.673 -7.067 4.033 -1.129 -3.173 H33 23E 69 23E H33A H33A H 0 0 N N N 21.341 5.279 -7.877 3.538 0.580 -3.245 H33A 23E 70 23E H34 H34 H 0 1 N N N 21.546 4.079 -5.050 6.225 -0.536 -4.168 H34 23E 71 23E H34A H34A H 0 0 N N N 21.222 5.798 -5.470 4.886 -0.041 -5.231 H34A 23E 72 23E H35 H35 H 0 1 N N N 19.091 4.650 -4.899 6.580 1.759 -5.037 H35 23E 73 23E H35A H35A H 0 0 N N N 19.103 5.081 -6.642 5.025 2.266 -4.334 H35A 23E 74 23E H36 H36 H 0 1 N N N 19.896 2.312 -5.522 7.410 1.168 -2.777 H36 23E 75 23E H36A H36A H 0 0 N N N 18.296 2.699 -6.225 6.916 2.876 -2.849 H36A 23E 76 23E H37 H37 H 0 1 N N N 19.392 3.382 -8.368 4.723 2.283 -1.854 H37 23E 77 23E H37A H37A H 0 0 N N N 19.815 1.682 -7.942 6.062 1.789 -0.790 H37A 23E 78 23E H39 H39 H 0 1 N N N 24.193 2.643 -7.196 5.540 -2.192 -1.648 H39 23E 79 23E H40 H40 H 0 1 N N N 25.377 1.120 -5.622 7.360 -3.833 -1.486 H40 23E 80 23E H41 H41 H 0 1 N N N 25.753 -1.253 -6.268 8.188 -4.539 0.723 H41 23E 81 23E H42 H42 H 0 1 N N N 24.933 -2.111 -8.446 7.238 -3.576 2.766 H42 23E 82 23E H44 H44 H 0 1 N N N 24.091 1.608 -12.672 2.079 -1.382 2.924 H44 23E 83 23E H44A H44A H 0 0 N N N 25.067 1.391 -11.217 2.939 -2.743 2.158 H44A 23E 84 23E HN45 HN45 H 0 0 N N N 23.212 -1.709 -10.265 6.121 -1.530 3.559 HN45 23E 85 # 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 23E C2 N1 SING N N 1 23E N1 C21 SING N N 2 23E N1 HN1 SING N N 3 23E C17 C2 SING N N 4 23E C3 C2 SING N N 5 23E C16 C2 SING N N 6 23E O6 C3 DOUB N N 7 23E C3 N4 SING N N 8 23E C5 N4 SING N N 9 23E N4 HN4 SING N N 10 23E C7 C5 DOUB Y N 11 23E C11 C5 SING Y N 12 23E C8 C7 SING Y N 13 23E C7 H7 SING N N 14 23E C9 C8 DOUB Y N 15 23E C8 H8 SING N N 16 23E C12 C9 SING N N 17 23E C9 C10 SING Y N 18 23E C10 C11 DOUB Y N 19 23E C10 H10 SING N E 20 23E C11 H11 SING N N 21 23E C12 C13 DOUB N N 22 23E C12 H12 SING N N 23 23E C14 C13 SING N N 24 23E C13 H13 SING N N 25 23E O15 C14 DOUB N N 26 23E C14 O20 SING N N 27 23E C18 C16 SING N N 28 23E C16 H16 SING N N 29 23E C16 H16A SING N N 30 23E C19 C17 SING N N 31 23E C17 H17 SING N N 32 23E C17 H17A SING N N 33 23E C19 C18 SING N N 34 23E C18 H18 SING N N 35 23E C18 H18A SING N N 36 23E C19 H19 SING N N 37 23E C19 H19A SING N N 38 23E O20 HO20 SING N N 39 23E O38 C21 DOUB N N 40 23E C21 C22 SING N N 41 23E C22 C25 DOUB Y N 42 23E C22 C23 SING Y N 43 23E C23 C24 DOUB Y N 44 23E C23 H23 SING N N 45 23E C24 C28 SING Y N 46 23E C24 H24 SING N N 47 23E C25 C27 SING Y N 48 23E C25 H25 SING N N 49 23E C44 N26 SING N N 50 23E C27 N26 SING Y N 51 23E N26 C30 SING Y N 52 23E C27 C28 DOUB Y N 53 23E C28 C29 SING Y N 54 23E C30 C29 DOUB Y N 55 23E C29 C31 SING N N 56 23E C30 C32 SING Y N 57 23E C31 C37 SING N N 58 23E C31 C33 SING N N 59 23E C31 H31 SING N N 60 23E C43 C32 DOUB Y N 61 23E C32 C39 SING Y N 62 23E C33 C34 SING N N 63 23E C33 H33 SING N N 64 23E C33 H33A SING N N 65 23E C35 C34 SING N N 66 23E C34 H34 SING N N 67 23E C34 H34A SING N N 68 23E C36 C35 SING N N 69 23E C35 H35 SING N N 70 23E C35 H35A SING N N 71 23E C37 C36 SING N N 72 23E C36 H36 SING N N 73 23E C36 H36A SING N N 74 23E C37 H37 SING N N 75 23E C37 H37A SING N N 76 23E C39 C40 DOUB Y N 77 23E C39 H39 SING N N 78 23E C41 C40 SING Y N 79 23E C40 H40 SING N N 80 23E C42 C41 DOUB Y N 81 23E C41 H41 SING N N 82 23E C43 C42 SING Y N 83 23E C42 H42 SING N N 84 23E N45 C43 SING N N 85 23E C44 C46 SING N N 86 23E C44 H44 SING N N 87 23E C44 H44A SING N N 88 23E C46 N45 SING N N 89 23E N45 HN45 SING N N 90 23E O47 C46 DOUB N N 91 # 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 23E SMILES ACDLabs 12.01 "O=C(O)\C=C\c1ccc(cc1)NC(=O)C7(NC(=O)c4ccc3c(c2c5c(NC(=O)Cn2c3c4)cccc5)C6CCCCC6)CCCC7" 23E SMILES_CANONICAL CACTVS 3.370 "OC(=O)/C=C/c1ccc(NC(=O)C2(CCCC2)NC(=O)c3ccc4c(c3)n5CC(=O)Nc6ccccc6c5c4C7CCCCC7)cc1" 23E SMILES CACTVS 3.370 "OC(=O)C=Cc1ccc(NC(=O)C2(CCCC2)NC(=O)c3ccc4c(c3)n5CC(=O)Nc6ccccc6c5c4C7CCCCC7)cc1" 23E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)-c3c(c4ccc(cc4n3CC(=O)N2)C(=O)NC5(CCCC5)C(=O)Nc6ccc(cc6)/C=C/C(=O)O)C7CCCCC7" 23E SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)-c3c(c4ccc(cc4n3CC(=O)N2)C(=O)NC5(CCCC5)C(=O)Nc6ccc(cc6)C=CC(=O)O)C7CCCCC7" 23E InChI InChI 1.03 ;InChI=1S/C38H38N4O5/c43-32-23-42-31-22-26(15-18-29(31)34(25-8-2-1-3-9-25)35(42)28-10-4-5-11-30(28)40-32)36(46)41-38(20-6-7-21-38)37(47)39-27-16-12-24(13-17-27)14-19-33(44)45/h4-5,10-19,22,25H,1-3,6-9,20-21,23H2,(H,39,47)(H,40,43)(H,41,46)(H,44,45)/b19-14+ ; 23E InChIKey InChI 1.03 HDBNVTWMHMMKNY-XMHGGMMESA-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 23E "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid" 23E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(E)-3-[4-[[1-[(13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepin-10-yl)carbonylamino]cyclopentyl]carbonylamino]phenyl]prop-2-enoic 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 23E "Create component" 2011-01-06 RCSB 23E "Modify aromatic_flag" 2011-06-04 RCSB 23E "Modify descriptor" 2011-06-04 RCSB #