data_H7B # _chem_comp.id H7B _chem_comp.name "2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H31 Cl N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-19 _chem_comp.pdbx_modified_date 2019-11-22 _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 507.027 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H7B _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 6I7X _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 H7B C4 C1 C 0 1 N N S 32.019 15.272 -2.035 0.097 -0.880 -2.120 C4 H7B 1 H7B C14 C2 C 0 1 N N N 29.773 15.905 -2.778 -1.608 0.025 -0.678 C14 H7B 2 H7B C5 C3 C 0 1 N N N 33.248 14.793 -2.805 1.221 -0.721 -1.094 C5 H7B 3 H7B C6 C4 C 0 1 N N N 32.895 13.590 -3.654 1.853 0.639 -1.249 C6 H7B 4 H7B C11 C5 C 0 1 N N N 38.217 11.112 -6.800 7.562 0.360 1.368 C11 H7B 5 H7B C7 C6 C 0 1 N N N 33.500 11.989 -5.581 3.498 2.326 -0.585 C7 H7B 6 H7B C8 C7 C 0 1 N N N 34.630 10.954 -5.600 5.009 2.141 -0.755 C8 H7B 7 H7B C9 C8 C 0 1 N N N 35.975 11.618 -5.906 5.551 1.308 0.409 C9 H7B 8 H7B C10 C9 C 0 1 N N N 37.508 9.955 -4.782 7.665 2.466 0.177 C10 H7B 9 H7B C12 C10 C 0 1 N N N 36.278 12.678 -4.844 4.891 -0.073 0.400 C12 H7B 10 H7B C13 C11 C 0 1 N N N 35.200 13.754 -4.816 3.379 0.087 0.584 C13 H7B 11 H7B N1 N1 N 0 1 Y N N 33.204 18.000 0.065 -1.077 -4.232 -2.593 N1 H7B 12 H7B N2 N2 N 0 1 Y N N 33.464 17.049 -0.852 -0.481 -3.168 -3.007 N2 H7B 13 H7B C3 C12 C 0 1 Y N N 32.309 16.353 -1.068 -0.459 -2.280 -2.055 C3 H7B 14 H7B N3 N3 N 0 1 N N N 33.855 13.094 -4.597 2.872 1.004 -0.446 N3 H7B 15 H7B C1 C13 C 0 1 N N N 31.244 18.848 1.430 -2.194 -5.080 -0.504 C1 H7B 16 H7B C2 C14 C 0 1 Y N N 31.896 17.925 0.432 -1.451 -4.077 -1.349 C2 H7B 17 H7B N4 N4 N 0 1 N N N 37.066 10.608 -6.031 7.005 1.156 0.266 N4 H7B 18 H7B O1 O1 O 0 1 N N N 31.831 12.987 -3.527 1.444 1.405 -2.096 O1 H7B 19 H7B N5 N5 N 0 1 N N N 31.065 15.866 -3.014 -0.996 0.049 -1.810 N5 H7B 20 H7B C15 C15 C 0 1 Y N N 28.857 16.478 -3.847 -2.673 1.038 -0.494 C15 H7B 21 H7B C16 C16 C 0 1 Y N N 27.787 17.347 -3.575 -2.645 2.224 -1.227 C16 H7B 22 H7B C17 C17 C 0 1 Y N N 26.999 17.894 -4.617 -3.639 3.164 -1.052 C17 H7B 23 H7B C18 C18 C 0 1 Y N N 27.248 17.624 -5.993 -4.664 2.931 -0.151 C18 H7B 24 H7B CL1 CL1 CL 0 0 N N N 26.342 18.262 -7.162 -5.913 4.118 0.064 CL1 H7B 25 H7B C19 C19 C 0 1 Y N N 28.353 16.760 -6.253 -4.698 1.755 0.580 C19 H7B 26 H7B C20 C20 C 0 1 Y N N 29.141 16.213 -5.202 -3.711 0.806 0.408 C20 H7B 27 H7B C21 C21 C 0 1 Y N N 29.243 15.884 -1.313 -1.381 -0.883 0.452 C21 H7B 28 H7B C22 C22 C 0 1 Y N N 29.968 16.374 -0.215 -1.157 -2.253 0.297 C22 H7B 29 H7B C23 C23 C 0 1 Y N N 29.387 16.275 1.069 -0.996 -3.062 1.416 C23 H7B 30 H7B C24 C24 C 0 1 Y N N 28.110 15.766 1.263 -1.026 -2.519 2.684 C24 H7B 31 H7B C25 C25 C 0 1 Y N N 27.387 15.295 0.159 -1.220 -1.153 2.848 C25 H7B 32 H7B O2 O2 O 0 1 N N N 26.114 14.755 0.268 -1.235 -0.616 4.097 O2 H7B 33 H7B C26 C26 C 0 1 N N N 25.474 14.636 1.549 -1.045 -1.514 5.192 C26 H7B 34 H7B C27 C27 C 0 1 Y N N 27.953 15.355 -1.101 -1.398 -0.341 1.746 C27 H7B 35 H7B N6 N6 N 0 1 Y N N 31.362 16.910 -0.293 -1.042 -2.839 -0.965 N6 H7B 36 H7B H1 H1 H 0 1 N N N 31.551 14.419 -1.522 0.479 -0.680 -3.121 H1 H7B 37 H7B H3 H3 H 0 1 N N N 34.038 14.516 -2.092 0.813 -0.819 -0.089 H3 H7B 38 H7B H4 H4 H 0 1 N N N 33.609 15.604 -3.455 1.974 -1.492 -1.258 H4 H7B 39 H7B H5 H5 H 0 1 N N N 38.988 10.330 -6.861 7.106 -0.630 1.368 H5 H7B 40 H7B H6 H6 H 0 1 N N N 37.889 11.384 -7.814 8.640 0.263 1.238 H6 H7B 41 H7B H7 H7 H 0 1 N N N 38.633 11.999 -6.299 7.353 0.856 2.316 H7 H7B 42 H7B H8 H8 H 0 1 N N N 33.375 12.417 -6.587 3.301 2.919 0.308 H8 H7B 43 H7B H9 H9 H 0 1 N N N 32.562 11.505 -5.270 3.089 2.834 -1.458 H9 H7B 44 H7B H10 H10 H 0 1 N N N 34.416 10.201 -6.373 5.209 1.626 -1.695 H10 H7B 45 H7B H11 H11 H 0 1 N N N 34.686 10.464 -4.617 5.496 3.116 -0.763 H11 H7B 46 H7B H12 H12 H 0 1 N N N 35.877 12.135 -6.872 5.329 1.811 1.350 H12 H7B 47 H7B H13 H13 H 0 1 N N N 36.631 9.589 -4.229 8.741 2.324 0.073 H13 H7B 48 H7B H14 H14 H 0 1 N N N 38.168 9.109 -5.024 7.283 3.007 -0.688 H14 H7B 49 H7B H15 H15 H 0 1 N N N 38.055 10.681 -4.163 7.460 3.038 1.082 H15 H7B 50 H7B H16 H16 H 0 1 N N N 36.327 12.194 -3.858 5.092 -0.567 -0.550 H16 H7B 51 H7B H17 H17 H 0 1 N N N 37.247 13.147 -5.071 5.295 -0.674 1.215 H17 H7B 52 H7B H18 H18 H 0 1 N N N 35.403 14.459 -3.997 2.893 -0.884 0.480 H18 H7B 53 H7B H19 H19 H 0 1 N N N 35.194 14.296 -5.773 3.172 0.497 1.572 H19 H7B 54 H7B H20 H20 H 0 1 N N N 31.985 19.572 1.800 -1.479 -5.716 0.018 H20 H7B 55 H7B H21 H21 H 0 1 N N N 30.417 19.387 0.945 -2.812 -4.554 0.224 H21 H7B 56 H7B H22 H22 H 0 1 N N N 30.854 18.259 2.273 -2.828 -5.694 -1.143 H22 H7B 57 H7B H26 H26 H 0 1 N N N 27.561 17.603 -2.550 -1.845 2.407 -1.929 H26 H7B 58 H7B H27 H27 H 0 1 N N N 26.175 18.543 -4.357 -3.618 4.083 -1.619 H27 H7B 59 H7B H28 H28 H 0 1 N N N 28.598 16.514 -7.276 -5.500 1.578 1.281 H28 H7B 60 H7B H29 H29 H 0 1 N N N 29.979 15.578 -5.449 -3.738 -0.111 0.978 H29 H7B 61 H7B H30 H30 H 0 1 N N N 29.954 16.606 1.927 -0.847 -4.124 1.292 H30 H7B 62 H7B H31 H31 H 0 1 N N N 27.679 15.733 2.253 -0.900 -3.155 3.547 H31 H7B 63 H7B H32 H32 H 0 1 N N N 24.478 14.187 1.422 -1.079 -0.957 6.129 H32 H7B 64 H7B H33 H33 H 0 1 N N N 26.083 13.997 2.205 -1.835 -2.265 5.187 H33 H7B 65 H7B H34 H34 H 0 1 N N N 25.371 15.633 2.001 -0.076 -2.004 5.096 H34 H7B 66 H7B H35 H35 H 0 1 N N N 27.391 14.986 -1.947 -1.550 0.720 1.881 H35 H7B 67 # # 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 H7B CL1 C18 SING N N 1 H7B C11 N4 SING N N 2 H7B C19 C18 DOUB Y N 3 H7B C19 C20 SING Y N 4 H7B N4 C9 SING N N 5 H7B N4 C10 SING N N 6 H7B C18 C17 SING Y N 7 H7B C9 C8 SING N N 8 H7B C9 C12 SING N N 9 H7B C8 C7 SING N N 10 H7B C7 N3 SING N N 11 H7B C20 C15 DOUB Y N 12 H7B C12 C13 SING N N 13 H7B C13 N3 SING N N 14 H7B C17 C16 DOUB Y N 15 H7B N3 C6 SING N N 16 H7B C15 C16 SING Y N 17 H7B C15 C14 SING N N 18 H7B C6 O1 DOUB N N 19 H7B C6 C5 SING N N 20 H7B N5 C14 DOUB N N 21 H7B N5 C4 SING N N 22 H7B C5 C4 SING N N 23 H7B C14 C21 SING N N 24 H7B C4 C3 SING N N 25 H7B C21 C27 DOUB Y N 26 H7B C21 C22 SING Y N 27 H7B C27 C25 SING Y N 28 H7B C3 N2 DOUB Y N 29 H7B C3 N6 SING Y N 30 H7B N2 N1 SING Y N 31 H7B N6 C22 SING N N 32 H7B N6 C2 SING Y N 33 H7B C22 C23 DOUB Y N 34 H7B N1 C2 DOUB Y N 35 H7B C25 O2 SING N N 36 H7B C25 C24 DOUB Y N 37 H7B O2 C26 SING N N 38 H7B C2 C1 SING N N 39 H7B C23 C24 SING Y N 40 H7B C4 H1 SING N N 41 H7B C5 H3 SING N N 42 H7B C5 H4 SING N N 43 H7B C11 H5 SING N N 44 H7B C11 H6 SING N N 45 H7B C11 H7 SING N N 46 H7B C7 H8 SING N N 47 H7B C7 H9 SING N N 48 H7B C8 H10 SING N N 49 H7B C8 H11 SING N N 50 H7B C9 H12 SING N N 51 H7B C10 H13 SING N N 52 H7B C10 H14 SING N N 53 H7B C10 H15 SING N N 54 H7B C12 H16 SING N N 55 H7B C12 H17 SING N N 56 H7B C13 H18 SING N N 57 H7B C13 H19 SING N N 58 H7B C1 H20 SING N N 59 H7B C1 H21 SING N N 60 H7B C1 H22 SING N N 61 H7B C16 H26 SING N N 62 H7B C17 H27 SING N N 63 H7B C19 H28 SING N N 64 H7B C20 H29 SING N N 65 H7B C23 H30 SING N N 66 H7B C24 H31 SING N N 67 H7B C26 H32 SING N N 68 H7B C26 H33 SING N N 69 H7B C26 H34 SING N N 70 H7B C27 H35 SING N N 71 # # 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 H7B InChI InChI 1.03 "InChI=1S/C27H31ClN6O2/c1-17-30-31-27-23(16-25(35)33-13-11-20(12-14-33)32(2)3)29-26(18-5-7-19(28)8-6-18)22-15-21(36-4)9-10-24(22)34(17)27/h5-10,15,20,23H,11-14,16H2,1-4H3/t23-/m0/s1" H7B InChIKey InChI 1.03 TWEGKGBKRSDRFW-QHCPKHFHSA-N H7B SMILES_CANONICAL CACTVS 3.385 "COc1ccc2n3c(C)nnc3[C@H](CC(=O)N4CCC(CC4)N(C)C)N=C(c5ccc(Cl)cc5)c2c1" H7B SMILES CACTVS 3.385 "COc1ccc2n3c(C)nnc3[CH](CC(=O)N4CCC(CC4)N(C)C)N=C(c5ccc(Cl)cc5)c2c1" H7B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2CC(=O)N4CCC(CC4)N(C)C)c5ccc(cc5)Cl)OC" H7B SMILES "OpenEye OEToolkits" 2.0.6 "Cc1nnc2n1-c3ccc(cc3C(=NC2CC(=O)N4CCC(CC4)N(C)C)c5ccc(cc5)Cl)OC" # _pdbx_chem_comp_identifier.comp_id H7B _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H7B "Create component" 2018-11-19 EBI H7B "Initial release" 2019-11-27 RCSB ##