data_3X0 # _chem_comp.id 3X0 _chem_comp.name "(4R)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 Cl N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-02 _chem_comp.pdbx_modified_date 2015-11-06 _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 324.807 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3X0 _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 4X2I _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 3X0 C1 C1 C 0 1 N N R -13.875 -7.586 1.315 -1.965 -1.026 1.990 C1 3X0 1 3X0 C2 C2 C 0 1 N N N -13.121 -7.443 2.666 -0.581 -0.430 2.290 C2 3X0 2 3X0 C3 C3 C 0 1 Y N N -11.163 -6.496 3.744 1.195 0.216 0.700 C3 3X0 3 3X0 C4 C4 C 0 1 Y N N -11.723 -6.855 4.984 1.614 0.838 -0.469 C4 3X0 4 3X0 C5 C5 C 0 1 Y N N -11.097 -6.470 6.199 2.927 0.716 -0.882 C5 3X0 5 3X0 C6 C6 C 0 1 Y N N -9.930 -5.751 6.105 3.823 -0.026 -0.133 C6 3X0 6 3X0 C7 C7 C 0 1 Y N N -9.345 -5.368 4.884 3.408 -0.648 1.032 C7 3X0 7 3X0 N1 N1 N 0 1 Y N N -12.781 -5.735 0.032 -1.977 -0.757 -0.531 N1 3X0 8 3X0 N2 N2 N 0 1 Y N N -14.417 -4.428 -0.432 -2.069 -2.808 -1.122 N2 3X0 9 3X0 N3 N3 N 0 1 Y N N -14.871 -5.506 0.342 -2.047 -2.782 0.167 N3 3X0 10 3X0 C8 C8 C 0 1 Y N N -9.991 -5.763 3.677 2.097 -0.529 1.450 C8 3X0 11 3X0 C10 C9 C 0 1 Y N N -11.506 -6.305 0.097 -1.910 0.640 -0.463 C10 3X0 12 3X0 CL CL1 CL 0 0 N N N -9.169 -5.248 7.608 5.471 -0.179 -0.656 CL 3X0 13 3X0 N N4 N 0 1 N N N -11.827 -6.848 2.535 -0.131 0.343 1.124 N 3X0 14 3X0 C9 C10 C 0 1 Y N N -11.060 -6.911 1.321 -0.982 1.197 0.426 C9 3X0 15 3X0 C14 C11 C 0 1 Y N N -9.812 -7.550 1.330 -0.904 2.572 0.561 C14 3X0 16 3X0 C13 C12 C 0 1 Y N N -8.990 -7.625 0.248 -1.725 3.385 -0.199 C13 3X0 17 3X0 C12 C13 C 0 1 Y N N -9.352 -7.034 -0.950 -2.624 2.832 -1.093 C12 3X0 18 3X0 C11 C14 C 0 1 Y N N -10.570 -6.427 -0.995 -2.719 1.457 -1.225 C11 3X0 19 3X0 C16 C15 C 0 1 Y N N -13.821 -6.257 0.605 -1.995 -1.552 0.581 C16 3X0 20 3X0 C C16 C 0 1 N N N -15.261 -8.053 1.633 -3.032 0.059 2.151 C 3X0 21 3X0 C15 C17 C 0 1 Y N N -13.136 -4.558 -0.615 -2.030 -1.587 -1.594 C15 3X0 22 3X0 C17 C18 C 0 1 N N N -12.234 -3.605 -1.382 -2.042 -1.185 -3.047 C17 3X0 23 3X0 H1 H1 H 0 1 N N N -13.364 -8.345 0.705 -2.168 -1.840 2.685 H1 3X0 24 3X0 H2 H2 H 0 1 N N N -13.726 -6.817 3.338 -0.646 0.225 3.158 H2 3X0 25 3X0 H3 H3 H 0 1 N N N -13.001 -8.444 3.106 0.126 -1.234 2.491 H3 3X0 26 3X0 H4 H4 H 0 1 N N N -12.638 -7.429 5.012 0.915 1.417 -1.054 H4 3X0 27 3X0 H5 H5 H 0 1 N N N -11.521 -6.732 7.157 3.253 1.199 -1.791 H5 3X0 28 3X0 H6 H6 H 0 1 N N N -8.432 -4.791 4.862 4.109 -1.226 1.614 H6 3X0 29 3X0 H7 H7 H 0 1 N N N -9.570 -5.493 2.720 1.773 -1.014 2.359 H7 3X0 30 3X0 H8 H8 H 0 1 N N N -9.484 -8.010 2.250 -0.204 3.010 1.257 H8 3X0 31 3X0 H9 H9 H 0 1 N N N -8.049 -8.149 0.325 -1.664 4.458 -0.094 H9 3X0 32 3X0 H10 H10 H 0 1 N N N -8.698 -7.053 -1.810 -3.255 3.474 -1.689 H10 3X0 33 3X0 H11 H11 H 0 1 N N N -10.864 -5.995 -1.940 -3.422 1.026 -1.923 H11 3X0 34 3X0 H12 H12 H 0 1 N N N -15.212 -9.024 2.147 -2.829 0.874 1.457 H12 3X0 35 3X0 H13 H13 H 0 1 N N N -15.755 -7.317 2.285 -4.015 -0.363 1.939 H13 3X0 36 3X0 H14 H14 H 0 1 N N N -15.835 -8.160 0.701 -3.013 0.438 3.173 H14 3X0 37 3X0 H15 H15 H 0 1 N N N -12.831 -2.767 -1.771 -3.071 -1.048 -3.378 H15 3X0 38 3X0 H16 H16 H 0 1 N N N -11.454 -3.218 -0.710 -1.493 -0.251 -3.170 H16 3X0 39 3X0 H17 H17 H 0 1 N N N -11.763 -4.140 -2.220 -1.569 -1.965 -3.643 H17 3X0 40 # 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 3X0 C17 C15 SING N N 1 3X0 C11 C12 DOUB Y N 2 3X0 C11 C10 SING Y N 3 3X0 C12 C13 SING Y N 4 3X0 C15 N2 DOUB Y N 5 3X0 C15 N1 SING Y N 6 3X0 N2 N3 SING Y N 7 3X0 N1 C10 SING N N 8 3X0 N1 C16 SING Y N 9 3X0 C10 C9 DOUB Y N 10 3X0 C13 C14 DOUB Y N 11 3X0 N3 C16 DOUB Y N 12 3X0 C16 C1 SING N N 13 3X0 C1 C SING N N 14 3X0 C1 C2 SING N N 15 3X0 C9 C14 SING Y N 16 3X0 C9 N SING N N 17 3X0 N C2 SING N N 18 3X0 N C3 SING N N 19 3X0 C8 C3 DOUB Y N 20 3X0 C8 C7 SING Y N 21 3X0 C3 C4 SING Y N 22 3X0 C7 C6 DOUB Y N 23 3X0 C4 C5 DOUB Y N 24 3X0 C6 C5 SING Y N 25 3X0 C6 CL SING N N 26 3X0 C1 H1 SING N N 27 3X0 C2 H2 SING N N 28 3X0 C2 H3 SING N N 29 3X0 C4 H4 SING N N 30 3X0 C5 H5 SING N N 31 3X0 C7 H6 SING N N 32 3X0 C8 H7 SING N N 33 3X0 C14 H8 SING N N 34 3X0 C13 H9 SING N N 35 3X0 C12 H10 SING N N 36 3X0 C11 H11 SING N N 37 3X0 C H12 SING N N 38 3X0 C H13 SING N N 39 3X0 C H14 SING N N 40 3X0 C17 H15 SING N N 41 3X0 C17 H16 SING N N 42 3X0 C17 H17 SING N N 43 # 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 3X0 SMILES ACDLabs 12.01 "Clc4ccc(N3c1c(cccc1)n2c(nnc2C(C3)C)C)cc4" 3X0 InChI InChI 1.03 "InChI=1S/C18H17ClN4/c1-12-11-22(15-9-7-14(19)8-10-15)16-5-3-4-6-17(16)23-13(2)20-21-18(12)23/h3-10,12H,11H2,1-2H3/t12-/m1/s1" 3X0 InChIKey InChI 1.03 DGXRMQACSNETBM-GFCCVEGCSA-N 3X0 SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CN(c2ccc(Cl)cc2)c3ccccc3n4c(C)nnc14" 3X0 SMILES CACTVS 3.385 "C[CH]1CN(c2ccc(Cl)cc2)c3ccccc3n4c(C)nnc14" 3X0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1nnc2n1-c3ccccc3N(C[C@H]2C)c4ccc(cc4)Cl" 3X0 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1nnc2n1-c3ccccc3N(CC2C)c4ccc(cc4)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 3X0 "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine" 3X0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3X0 "Create component" 2014-12-02 RCSB 3X0 "Initial release" 2015-11-11 RCSB #