data_EBV # _chem_comp.id EBV _chem_comp.name "(2S)-2-amino-1-[(3aR,6aS)-5-[(5-chloro-1H-indol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-(1H-indol-3-yl)propan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H28 Cl N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-19 _chem_comp.pdbx_modified_date 2018-10-19 _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 461.986 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EBV _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 6BVM _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 EBV N1 N1 N 0 1 Y N N 38.133 32.444 20.074 6.113 -2.692 0.699 N1 EBV 1 EBV N3 N2 N 0 1 N N N 35.951 28.824 20.564 -2.455 -0.076 -0.190 N3 EBV 2 EBV C4 C1 C 0 1 Y N N 37.738 32.872 21.344 7.180 -1.832 0.567 C4 EBV 3 EBV C5 C2 C 0 1 Y N N 36.516 33.414 21.783 8.557 -2.018 0.501 C5 EBV 4 EBV C6 C3 C 0 1 Y N N 36.420 33.749 23.120 9.389 -0.929 0.363 C6 EBV 5 EBV C7 C4 C 0 1 Y N N 37.495 33.558 24.013 8.867 0.356 0.291 C7 EBV 6 EBV C8 C5 C 0 1 Y N N 38.703 33.024 23.585 7.518 0.561 0.355 C8 EBV 7 EBV C10 C6 C 0 1 N N N 40.803 29.280 22.212 2.751 1.818 -0.922 C10 EBV 8 EBV C13 C7 C 0 1 N N N 37.057 29.026 19.564 -1.886 1.281 -0.001 C13 EBV 9 EBV C15 C8 C 0 1 Y N N 34.410 29.976 22.108 -4.298 0.137 1.380 C15 EBV 10 EBV C17 C9 C 0 1 Y N N 33.128 30.051 24.017 -6.495 0.798 1.391 C17 EBV 11 EBV C20 C10 C 0 1 Y N N 35.097 30.880 25.665 -7.419 -1.029 -0.486 C20 EBV 12 EBV C21 C11 C 0 1 Y N N 35.437 30.708 24.352 -6.095 -1.038 -0.145 C21 EBV 13 EBV C22 C12 C 0 1 Y N N 34.436 30.281 23.498 -5.615 -0.126 0.797 C22 EBV 14 EBV C24 C13 C 0 1 N N R 37.780 27.275 21.170 -0.331 0.005 -1.363 C24 EBV 15 EBV N N3 N 0 1 N N N 42.015 30.301 20.169 5.047 1.333 -1.554 N EBV 16 EBV C C14 C 0 1 N N S 41.769 30.367 21.626 3.853 0.790 -0.892 C EBV 17 EBV O O1 O 0 1 N N N 40.903 29.016 23.419 3.018 2.988 -1.098 O EBV 18 EBV C1 C15 C 0 1 N N N 41.243 31.777 22.033 4.188 0.444 0.560 C1 EBV 19 EBV C11 C16 C 0 1 N N N 39.546 28.574 20.022 0.278 2.304 -0.753 C11 EBV 20 EBV C12 C17 C 0 1 N N S 38.137 27.970 19.832 -0.914 1.439 -1.195 C12 EBV 21 EBV C14 C18 C 0 1 N N N 35.561 30.133 21.184 -3.017 -0.592 1.066 C14 EBV 22 EBV C16 C19 C 0 1 Y N N 33.130 29.561 21.801 -4.446 1.155 2.243 C16 EBV 23 EBV C18 C20 C 0 1 Y N N 32.803 30.257 25.374 -7.838 0.790 1.029 C18 EBV 24 EBV C19 C21 C 0 1 Y N N 33.814 30.685 26.210 -8.291 -0.119 0.098 C19 EBV 25 EBV C2 C22 C 0 1 Y N N 39.917 32.111 21.455 5.202 -0.671 0.590 C2 EBV 26 EBV C23 C23 C 0 1 N N N 36.376 27.791 21.578 -1.335 -0.921 -0.656 C23 EBV 27 EBV C25 C24 C 0 1 N N N 38.890 27.646 22.190 0.970 0.062 -0.528 C25 EBV 28 EBV C3 C25 C 0 1 Y N N 39.461 31.983 20.153 4.943 -1.982 0.711 C3 EBV 29 EBV C9 C26 C 0 1 Y N N 38.838 32.673 22.233 6.656 -0.529 0.493 C9 EBV 30 EBV N2 N4 N 0 1 N N N 39.835 28.556 21.476 1.470 1.437 -0.752 N2 EBV 31 EBV N4 N5 N 0 1 Y N N 32.338 29.608 22.965 -5.751 1.565 2.260 N4 EBV 32 EBV CL CL1 CL 0 0 N N N 36.375 31.300 26.728 -8.015 -2.163 -1.657 CL EBV 33 EBV H1 H1 H 0 1 N N N 37.568 32.462 19.249 6.180 -3.657 0.769 H1 EBV 34 EBV H3 H3 H 0 1 N N N 35.689 33.562 21.104 8.973 -3.014 0.557 H3 EBV 35 EBV H4 H4 H 0 1 N N N 35.497 34.169 23.491 10.458 -1.075 0.312 H4 EBV 36 EBV H5 H5 H 0 1 N N N 37.376 33.833 25.051 9.533 1.199 0.184 H5 EBV 37 EBV H6 H6 H 0 1 N N N 39.520 32.882 24.277 7.119 1.563 0.298 H6 EBV 38 EBV H7 H7 H 0 1 N N N 37.484 30.033 19.678 -2.672 2.036 -0.044 H7 EBV 39 EBV H8 H8 H 0 1 N N N 36.664 28.907 18.544 -1.346 1.342 0.944 H8 EBV 40 EBV H9 H9 H 0 1 N N N 36.440 30.897 23.998 -5.423 -1.749 -0.602 H9 EBV 41 EBV H10 H10 H 0 1 N N N 37.751 26.184 21.029 -0.156 -0.276 -2.401 H10 EBV 42 EBV H11 H11 H 0 1 N N N 42.351 29.391 19.928 5.371 2.168 -1.088 H11 EBV 43 EBV H12 H12 H 0 1 N N N 41.162 30.482 19.679 5.779 0.640 -1.604 H12 EBV 44 EBV H14 H14 H 0 1 N N N 42.736 30.233 22.133 3.526 -0.109 -1.414 H14 EBV 45 EBV H15 H15 H 0 1 N N N 41.969 32.530 21.693 4.599 1.322 1.058 H15 EBV 46 EBV H16 H16 H 0 1 N N N 41.163 31.814 23.129 3.282 0.125 1.076 H16 EBV 47 EBV H17 H17 H 0 1 N N N 40.291 27.971 19.482 0.418 3.127 -1.454 H17 EBV 48 EBV H18 H18 H 0 1 N N N 39.568 29.607 19.646 0.104 2.697 0.249 H18 EBV 49 EBV H19 H19 H 0 1 N N N 38.152 27.230 19.018 -1.404 1.819 -2.092 H19 EBV 50 EBV H20 H20 H 0 1 N N N 36.418 30.532 21.746 -3.221 -1.657 0.962 H20 EBV 51 EBV H21 H21 H 0 1 N N N 35.285 30.838 20.386 -2.302 -0.436 1.874 H21 EBV 52 EBV H22 H22 H 0 1 N N N 32.790 29.250 20.824 -3.653 1.586 2.835 H22 EBV 53 EBV H23 H23 H 0 1 N N N 31.803 30.087 25.744 -8.524 1.493 1.478 H23 EBV 54 EBV H24 H24 H 0 1 N N N 33.625 30.866 27.258 -9.334 -0.123 -0.181 H24 EBV 55 EBV H25 H25 H 0 1 N N N 36.421 28.245 22.579 -0.857 -1.405 0.196 H25 EBV 56 EBV H26 H26 H 0 1 N N N 35.659 26.957 21.586 -1.702 -1.672 -1.355 H26 EBV 57 EBV H27 H27 H 0 1 N N N 38.452 28.159 23.059 0.756 -0.100 0.529 H27 EBV 58 EBV H28 H28 H 0 1 N N N 39.416 26.740 22.526 1.690 -0.673 -0.888 H28 EBV 59 EBV H29 H29 H 0 1 N N N 40.035 31.590 19.327 3.957 -2.414 0.804 H29 EBV 60 EBV H30 H30 H 0 1 N N N 31.370 29.364 23.024 -6.102 2.286 2.806 H30 EBV 61 # 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 EBV C13 C12 SING N N 1 EBV C13 N3 SING N N 2 EBV C12 C11 SING N N 3 EBV C12 C24 SING N N 4 EBV C11 N2 SING N N 5 EBV N1 C3 SING Y N 6 EBV N1 C4 SING Y N 7 EBV C3 C2 DOUB Y N 8 EBV N C SING N N 9 EBV N3 C14 SING N N 10 EBV N3 C23 SING N N 11 EBV C24 C23 SING N N 12 EBV C24 C25 SING N N 13 EBV C14 C15 SING N N 14 EBV C4 C5 DOUB Y N 15 EBV C4 C9 SING Y N 16 EBV C2 C1 SING N N 17 EBV C2 C9 SING Y N 18 EBV N2 C25 SING N N 19 EBV N2 C10 SING N N 20 EBV C C1 SING N N 21 EBV C C10 SING N N 22 EBV C5 C6 SING Y N 23 EBV C16 C15 DOUB Y N 24 EBV C16 N4 SING Y N 25 EBV C15 C22 SING Y N 26 EBV C10 O DOUB N N 27 EBV C9 C8 DOUB Y N 28 EBV N4 C17 SING Y N 29 EBV C6 C7 DOUB Y N 30 EBV C22 C17 DOUB Y N 31 EBV C22 C21 SING Y N 32 EBV C8 C7 SING Y N 33 EBV C17 C18 SING Y N 34 EBV C21 C20 DOUB Y N 35 EBV C18 C19 DOUB Y N 36 EBV C20 C19 SING Y N 37 EBV C20 CL SING N N 38 EBV N1 H1 SING N N 39 EBV C5 H3 SING N N 40 EBV C6 H4 SING N N 41 EBV C7 H5 SING N N 42 EBV C8 H6 SING N N 43 EBV C13 H7 SING N N 44 EBV C13 H8 SING N N 45 EBV C21 H9 SING N N 46 EBV C24 H10 SING N N 47 EBV N H11 SING N N 48 EBV N H12 SING N N 49 EBV C H14 SING N N 50 EBV C1 H15 SING N N 51 EBV C1 H16 SING N N 52 EBV C11 H17 SING N N 53 EBV C11 H18 SING N N 54 EBV C12 H19 SING N N 55 EBV C14 H20 SING N N 56 EBV C14 H21 SING N N 57 EBV C16 H22 SING N N 58 EBV C18 H23 SING N N 59 EBV C19 H24 SING N N 60 EBV C23 H25 SING N N 61 EBV C23 H26 SING N N 62 EBV C25 H27 SING N N 63 EBV C25 H28 SING N N 64 EBV C3 H29 SING N N 65 EBV N4 H30 SING N N 66 # 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 EBV SMILES ACDLabs 12.01 "n5cc(CC(C(=O)N3CC4CN(Cc2c1c(ccc(Cl)c1)nc2)CC4C3)N)c6c5cccc6" EBV InChI InChI 1.03 "InChI=1S/C26H28ClN5O/c27-20-5-6-25-22(8-20)17(10-30-25)11-31-12-18-14-32(15-19(18)13-31)26(33)23(28)7-16-9-29-24-4-2-1-3-21(16)24/h1-6,8-10,18-19,23,29-30H,7,11-15,28H2/t18-,19+,23-/m0/s1" EBV InChIKey InChI 1.03 HTHTZBDFQBOXDD-YYDVJCTNSA-N EBV SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N3C[C@@H]4CN(C[C@@H]4C3)Cc5c[nH]c6ccc(Cl)cc56" EBV SMILES CACTVS 3.385 "N[CH](Cc1c[nH]c2ccccc12)C(=O)N3C[CH]4CN(C[CH]4C3)Cc5c[nH]c6ccc(Cl)cc56" EBV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)N3C[C@H]4CN(C[C@H]4C3)Cc5c[nH]c6c5cc(cc6)Cl)N" EBV SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c(c[nH]2)CC(C(=O)N3CC4CN(CC4C3)Cc5c[nH]c6c5cc(cc6)Cl)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 EBV "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-1-[(3aR,6aS)-5-[(5-chloro-1H-indol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-(1H-indol-3-yl)propan-1-one" EBV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-1-[(3~{a}~{R},6~{a}~{S})-2-[(5-chloranyl-1~{H}-indol-3-yl)methyl]-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-azanyl-3-(1~{H}-indol-3-yl)propan-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EBV "Create component" 2017-12-19 RCSB EBV "Initial release" 2018-10-24 RCSB #