data_7WY # _chem_comp.id 7WY _chem_comp.name "5-[7-(4-chlorophenyl)-1-methyl-6,7-dihydro-5H-[1,2,3]triazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H19 Cl N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-09 _chem_comp.pdbx_modified_date 2017-12-08 _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 402.879 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7WY _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 5U6V _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 7WY C10 C1 C 0 1 Y N N -18.265 -4.514 -8.347 -0.024 -0.766 -0.524 C10 7WY 1 7WY C13 C2 C 0 1 Y N N -19.407 -2.740 -6.535 2.071 -1.873 0.938 C13 7WY 2 7WY C15 C3 C 0 1 Y N N -19.459 -3.831 -8.688 1.229 -0.192 -0.588 C15 7WY 3 7WY C17 C4 C 0 1 Y N N -22.010 -2.834 -9.137 4.693 -0.674 0.805 C17 7WY 4 7WY C21 C5 C 0 1 Y N N -21.562 -1.087 -7.557 3.853 0.995 -0.712 C21 7WY 5 7WY C24 C6 C 0 1 Y N N -17.255 -3.437 -10.868 -2.727 1.566 -1.385 C24 7WY 6 7WY C26 C7 C 0 1 Y N N -17.099 -3.796 -13.246 -2.869 3.242 0.320 C26 7WY 7 7WY C28 C8 C 0 1 Y N N -17.553 -5.649 -11.782 -1.280 1.463 0.532 C28 7WY 8 7WY C01 C9 C 0 1 N N N -15.339 -3.085 -5.188 -2.015 -2.975 2.735 C01 7WY 9 7WY C02 C10 C 0 1 Y N N -15.416 -4.449 -5.826 -2.359 -2.949 1.267 C02 7WY 10 7WY C03 C11 C 0 1 Y N N -16.440 -4.980 -6.682 -1.578 -2.505 0.256 C03 7WY 11 7WY N04 N1 N 0 1 Y N N -16.062 -6.194 -6.982 -2.296 -2.685 -0.901 N04 7WY 12 7WY N05 N2 N 0 1 Y N N -14.857 -6.457 -6.370 -3.429 -3.188 -0.576 N05 7WY 13 7WY N06 N3 N 0 1 Y N N -14.481 -5.387 -5.680 -3.499 -3.362 0.699 N06 7WY 14 7WY C07 C12 C 0 1 N N N -16.963 -7.040 -7.722 -1.784 -2.351 -2.230 C07 7WY 15 7WY C08 C13 C 0 1 N N N -17.047 -6.644 -9.178 -1.682 -0.832 -2.397 C08 7WY 16 7WY N09 N4 N 0 1 N N N -17.647 -5.355 -9.364 -1.121 -0.226 -1.186 N09 7WY 17 7WY C11 C14 C 0 1 Y N N -17.642 -4.322 -7.139 -0.225 -1.917 0.267 C11 7WY 18 7WY C12 C15 C 0 1 Y N N -18.235 -3.419 -6.201 0.822 -2.457 0.999 C12 7WY 19 7WY C14 C16 C 0 1 Y N N -20.029 -2.950 -7.775 2.281 -0.745 0.144 C14 7WY 20 7WY C16 C17 C 0 1 Y N N -21.195 -2.290 -8.140 3.628 -0.130 0.077 C16 7WY 21 7WY C18 C18 C 0 1 Y N N -23.169 -2.170 -9.516 5.929 -0.065 0.715 C18 7WY 22 7WY C19 C19 C 0 1 Y N N -23.498 -0.967 -8.898 6.075 1.061 -0.090 C19 7WY 23 7WY N20 N5 N 0 1 Y N N -22.695 -0.463 -7.944 5.047 1.550 -0.767 N20 7WY 24 7WY N22 N6 N 0 1 N N N -24.682 -0.273 -9.274 7.315 1.680 -0.186 N22 7WY 25 7WY C23 C20 C 0 1 Y N N -17.512 -4.798 -10.681 -1.710 0.936 -0.679 C23 7WY 26 7WY C25 C21 C 0 1 Y N N -17.054 -2.934 -12.155 -3.304 2.716 -0.883 C25 7WY 27 7WY C27 C22 C 0 1 Y N N -17.346 -5.146 -13.064 -1.856 2.617 1.026 C27 7WY 28 7WY CL CL1 CL 0 0 N N N -16.847 -3.203 -14.864 -3.591 4.693 0.944 CL 7WY 29 7WY H1 H1 H 0 1 N N N -19.840 -2.045 -5.831 2.889 -2.290 1.506 H1 7WY 30 7WY H2 H2 H 0 1 N N N -19.923 -3.993 -9.650 1.395 0.681 -1.202 H2 7WY 31 7WY H3 H3 H 0 1 N N N -21.739 -3.766 -9.610 4.550 -1.546 1.426 H3 7WY 32 7WY H4 H4 H 0 1 N N N -20.940 -0.648 -6.791 3.038 1.422 -1.277 H4 7WY 33 7WY H5 H5 H 0 1 N N N -17.212 -2.774 -10.017 -3.064 1.158 -2.326 H5 7WY 34 7WY H6 H6 H 0 1 N N N -17.746 -6.702 -11.642 -0.489 0.975 1.083 H6 7WY 35 7WY H7 H7 H 0 1 N N N -14.411 -3.005 -4.604 -1.538 -3.924 2.979 H7 7WY 36 7WY H8 H8 H 0 1 N N N -15.347 -2.313 -5.971 -1.334 -2.156 2.963 H8 7WY 37 7WY H9 H9 H 0 1 N N N -16.204 -2.942 -4.523 -2.926 -2.864 3.323 H9 7WY 38 7WY H10 H10 H 0 1 N N N -17.966 -6.966 -7.276 -0.797 -2.795 -2.358 H10 7WY 39 7WY H11 H11 H 0 1 N N N -16.608 -8.079 -7.657 -2.460 -2.750 -2.987 H11 7WY 40 7WY H12 H12 H 0 1 N N N -17.649 -7.393 -9.713 -1.038 -0.605 -3.246 H12 7WY 41 7WY H13 H13 H 0 1 N N N -16.030 -6.623 -9.597 -2.676 -0.421 -2.577 H13 7WY 42 7WY H14 H14 H 0 1 N N N -17.776 -3.263 -5.236 0.661 -3.330 1.613 H14 7WY 43 7WY H15 H15 H 0 1 N N N -23.809 -2.583 -10.282 6.773 -0.458 1.264 H15 7WY 44 7WY H16 H16 H 0 1 N N N -24.764 0.565 -8.734 8.072 1.327 0.307 H16 7WY 45 7WY H17 H17 H 0 1 N N N -24.637 -0.040 -10.245 7.424 2.465 -0.745 H17 7WY 46 7WY H18 H18 H 0 1 N N N -16.865 -1.881 -12.303 -4.095 3.207 -1.432 H18 7WY 47 7WY H19 H19 H 0 1 N N N -17.378 -5.809 -13.916 -1.518 3.029 1.965 H19 7WY 48 # 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 7WY CL C26 SING N N 1 7WY C26 C27 DOUB Y N 2 7WY C26 C25 SING Y N 3 7WY C27 C28 SING Y N 4 7WY C25 C24 DOUB Y N 5 7WY C28 C23 DOUB Y N 6 7WY C24 C23 SING Y N 7 7WY C23 N09 SING N N 8 7WY C18 C17 DOUB Y N 9 7WY C18 C19 SING Y N 10 7WY N09 C08 SING N N 11 7WY N09 C10 SING N N 12 7WY N22 C19 SING N N 13 7WY C08 C07 SING N N 14 7WY C17 C16 SING Y N 15 7WY C19 N20 DOUB Y N 16 7WY C15 C10 DOUB Y N 17 7WY C15 C14 SING Y N 18 7WY C10 C11 SING Y N 19 7WY C16 C14 SING N N 20 7WY C16 C21 DOUB Y N 21 7WY N20 C21 SING Y N 22 7WY C14 C13 DOUB Y N 23 7WY C07 N04 SING N N 24 7WY C11 C03 SING N N 25 7WY C11 C12 DOUB Y N 26 7WY N04 C03 SING Y N 27 7WY N04 N05 SING Y N 28 7WY C03 C02 DOUB Y N 29 7WY C13 C12 SING Y N 30 7WY N05 N06 DOUB Y N 31 7WY C02 N06 SING Y N 32 7WY C02 C01 SING N N 33 7WY C13 H1 SING N N 34 7WY C15 H2 SING N N 35 7WY C17 H3 SING N N 36 7WY C21 H4 SING N N 37 7WY C24 H5 SING N N 38 7WY C28 H6 SING N N 39 7WY C01 H7 SING N N 40 7WY C01 H8 SING N N 41 7WY C01 H9 SING N N 42 7WY C07 H10 SING N N 43 7WY C07 H11 SING N N 44 7WY C08 H12 SING N N 45 7WY C08 H13 SING N N 46 7WY C12 H14 SING N N 47 7WY C18 H15 SING N N 48 7WY N22 H16 SING N N 49 7WY N22 H17 SING N N 50 7WY C25 H18 SING N N 51 7WY C27 H19 SING N N 52 # 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 7WY SMILES ACDLabs 12.01 "c42c(c1c(C)nnn1CCN2c3ccc(cc3)Cl)ccc(c4)c5ccc(nc5)N" 7WY InChI InChI 1.03 "InChI=1S/C22H19ClN6/c1-14-22-19-8-2-15(16-3-9-21(24)25-13-16)12-20(19)28(10-11-29(22)27-26-14)18-6-4-17(23)5-7-18/h2-9,12-13H,10-11H2,1H3,(H2,24,25)" 7WY InChIKey InChI 1.03 PUTQASIWNBKTDJ-UHFFFAOYSA-N 7WY SMILES_CANONICAL CACTVS 3.385 "Cc1nnn2CCN(c3ccc(Cl)cc3)c4cc(ccc4c12)c5ccc(N)nc5" 7WY SMILES CACTVS 3.385 "Cc1nnn2CCN(c3ccc(Cl)cc3)c4cc(ccc4c12)c5ccc(N)nc5" 7WY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c-2n(nn1)CCN(c3c2ccc(c3)c4ccc(nc4)N)c5ccc(cc5)Cl" 7WY SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c-2n(nn1)CCN(c3c2ccc(c3)c4ccc(nc4)N)c5ccc(cc5)Cl" # 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 7WY "SYSTEMATIC NAME" ACDLabs 12.01 "5-[7-(4-chlorophenyl)-1-methyl-6,7-dihydro-5H-[1,2,3]triazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine" 7WY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydro-[1,2,3]triazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7WY "Create component" 2016-12-09 RCSB 7WY "Initial release" 2017-12-13 RCSB #