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 
# 
