data_HK7 # _chem_comp.id HK7 _chem_comp.name "2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H15 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-02 _chem_comp.pdbx_modified_date 2012-08-17 _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 329.352 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HK7 _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 4FSY _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 HK7 O2 O2 O 0 1 N N N 12.461 -5.340 13.354 -2.691 1.832 0.583 O2 HK7 1 HK7 C16 C16 C 0 1 N N N 13.549 -5.886 13.589 -3.767 1.277 0.469 C16 HK7 2 HK7 N3 N3 N 0 1 N N N 14.477 -5.264 14.384 -4.905 1.964 0.688 N3 HK7 3 HK7 C15 C15 C 0 1 Y N N 13.868 -7.256 13.069 -3.826 -0.148 0.085 C15 HK7 4 HK7 C14 C14 C 0 1 Y N N 13.135 -8.340 13.610 -5.046 -0.823 0.080 C14 HK7 5 HK7 C13 C13 C 0 1 Y N N 13.508 -9.657 13.309 -5.096 -2.154 -0.279 C13 HK7 6 HK7 C12 C12 C 0 1 Y N N 14.617 -9.904 12.473 -3.940 -2.828 -0.636 C12 HK7 7 HK7 C11 C11 C 0 1 Y N N 15.331 -8.836 11.898 -2.723 -2.175 -0.637 C11 HK7 8 HK7 C10 C10 C 0 1 Y N N 14.944 -7.503 12.172 -2.653 -0.831 -0.283 C10 HK7 9 HK7 C8 C8 C 0 1 Y N N 15.616 -6.413 11.422 -1.349 -0.127 -0.283 C8 HK7 10 HK7 C7 C7 C 0 1 Y N N 14.845 -5.536 10.655 -1.155 0.984 -1.108 C7 HK7 11 HK7 C6 C6 C 0 1 Y N N 15.440 -4.477 9.999 0.045 1.655 -1.096 C6 HK7 12 HK7 C5 C5 C 0 1 Y N N 16.826 -4.228 10.100 1.081 1.230 -0.256 C5 HK7 13 HK7 C1 C1 C 0 1 N N N 17.329 -2.970 9.479 2.331 1.995 -0.199 C1 HK7 14 HK7 O1 O1 O 0 1 N N N 16.545 -2.009 9.224 2.241 3.207 -0.260 O1 HK7 15 HK7 C9 C9 C 0 1 Y N N 16.983 -6.235 11.509 -0.319 -0.569 0.544 C9 HK7 16 HK7 C4 C4 C 0 1 Y N N 17.608 -5.128 10.855 0.898 0.094 0.547 C4 HK7 17 HK7 N2 N2 N 0 1 N N N 18.988 -4.969 11.071 1.946 -0.382 1.327 N2 HK7 18 HK7 C3 C3 C 0 1 Y N N 19.932 -4.692 10.050 3.139 -0.772 0.706 C3 HK7 19 HK7 C17 C17 C 0 1 Y N N 21.121 -5.478 10.005 3.564 -2.089 0.823 C17 HK7 20 HK7 C18 C18 C 0 1 Y N N 22.137 -5.188 9.088 4.720 -2.504 0.190 C18 HK7 21 HK7 C19 C19 C 0 1 Y N N 21.986 -4.120 8.194 5.454 -1.608 -0.565 C19 HK7 22 HK7 C20 C20 C 0 1 Y N N 20.823 -3.351 8.214 5.044 -0.293 -0.675 C20 HK7 23 HK7 C2 C2 C 0 1 Y N N 19.776 -3.623 9.146 3.892 0.138 -0.027 C2 HK7 24 HK7 N1 N1 N 0 1 N N N 18.665 -2.754 9.114 3.547 1.488 -0.088 N1 HK7 25 HK7 H16 H16 H 0 1 N N N 14.278 -4.366 14.777 -4.866 2.901 0.936 H16 HK7 26 HK7 H17 H17 H 0 1 N N N 15.353 -5.708 14.571 -5.764 1.522 0.596 H17 HK7 27 HK7 H9 H9 H 0 1 N N N 12.289 -8.152 14.254 -5.952 -0.304 0.358 H9 HK7 28 HK7 H8 H8 H 0 1 N N N 12.946 -10.484 13.718 -6.042 -2.674 -0.281 H8 HK7 29 HK7 H7 H7 H 0 1 N N N 14.921 -10.921 12.273 -3.990 -3.870 -0.915 H7 HK7 30 HK7 H6 H6 H 0 1 N N N 16.172 -9.033 11.250 -1.826 -2.706 -0.921 H6 HK7 31 HK7 H4 H4 H 0 1 N N N 13.779 -5.687 10.575 -1.951 1.316 -1.758 H4 HK7 32 HK7 H3 H3 H 0 1 N N N 14.830 -3.823 9.394 0.188 2.512 -1.737 H3 HK7 33 HK7 H5 H5 H 0 1 N N N 17.582 -6.935 12.073 -0.470 -1.425 1.184 H5 HK7 34 HK7 H2 H2 H 0 1 N N N 19.327 -5.057 12.008 1.852 -0.442 2.291 H2 HK7 35 HK7 H12 H12 H 0 1 N N N 21.239 -6.307 10.687 2.990 -2.790 1.410 H12 HK7 36 HK7 H13 H13 H 0 1 N N N 23.036 -5.786 9.069 5.050 -3.527 0.285 H13 HK7 37 HK7 H14 H14 H 0 1 N N N 22.771 -3.892 7.488 6.351 -1.936 -1.070 H14 HK7 38 HK7 H15 H15 H 0 1 N N N 20.712 -2.537 7.513 5.621 0.402 -1.267 H15 HK7 39 HK7 H1 H1 H 0 1 N N N 18.863 -1.834 8.776 4.279 2.123 -0.044 H1 HK7 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 HK7 C19 C20 DOUB Y N 1 HK7 C19 C18 SING Y N 2 HK7 C20 C2 SING Y N 3 HK7 C18 C17 DOUB Y N 4 HK7 N1 C2 SING N N 5 HK7 N1 C1 SING N N 6 HK7 C2 C3 DOUB Y N 7 HK7 O1 C1 DOUB N N 8 HK7 C1 C5 SING N N 9 HK7 C6 C5 DOUB Y N 10 HK7 C6 C7 SING Y N 11 HK7 C17 C3 SING Y N 12 HK7 C3 N2 SING N N 13 HK7 C5 C4 SING Y N 14 HK7 C7 C8 DOUB Y N 15 HK7 C4 N2 SING N N 16 HK7 C4 C9 DOUB Y N 17 HK7 C8 C9 SING Y N 18 HK7 C8 C10 SING N N 19 HK7 C11 C10 DOUB Y N 20 HK7 C11 C12 SING Y N 21 HK7 C10 C15 SING Y N 22 HK7 C12 C13 DOUB Y N 23 HK7 C15 C16 SING N N 24 HK7 C15 C14 DOUB Y N 25 HK7 C13 C14 SING Y N 26 HK7 C16 N3 SING N N 27 HK7 C16 O2 DOUB N N 28 HK7 N3 H16 SING N N 29 HK7 N3 H17 SING N N 30 HK7 C14 H9 SING N N 31 HK7 C13 H8 SING N N 32 HK7 C12 H7 SING N N 33 HK7 C11 H6 SING N N 34 HK7 C7 H4 SING N N 35 HK7 C6 H3 SING N N 36 HK7 C9 H5 SING N N 37 HK7 N2 H2 SING N N 38 HK7 C17 H12 SING N N 39 HK7 C18 H13 SING N N 40 HK7 C19 H14 SING N N 41 HK7 C20 H15 SING N N 42 HK7 N1 H1 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 HK7 SMILES ACDLabs 12.01 "O=C(N)c1ccccc1c4cc3Nc2c(cccc2)NC(=O)c3cc4" HK7 InChI InChI 1.03 "InChI=1S/C20H15N3O2/c21-19(24)14-6-2-1-5-13(14)12-9-10-15-18(11-12)22-16-7-3-4-8-17(16)23-20(15)25/h1-11,22H,(H2,21,24)(H,23,25)" HK7 InChIKey InChI 1.03 XLSKYJYTEGNOBA-UHFFFAOYSA-N HK7 SMILES_CANONICAL CACTVS 3.370 "NC(=O)c1ccccc1c2ccc3C(=O)Nc4ccccc4Nc3c2" HK7 SMILES CACTVS 3.370 "NC(=O)c1ccccc1c2ccc3C(=O)Nc4ccccc4Nc3c2" HK7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)c2ccc3c(c2)Nc4ccccc4NC3=O)C(=O)N" HK7 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)c2ccc3c(c2)Nc4ccccc4NC3=O)C(=O)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 HK7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzamide" HK7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(6-oxidanylidene-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HK7 "Create component" 2012-07-02 RCSB HK7 "Modify formula" 2012-07-02 RCSB HK7 "Modify name" 2012-07-02 RCSB #