data_6HK # _chem_comp.id 6HK _chem_comp.name "methyl [3-(1-methyl-1H-imidazol-5-yl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H18 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-06 _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 362.382 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6HK _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 4FTT _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 6HK O2 O2 O 0 1 N N N 16.358 -1.867 8.994 0.314 -3.697 0.268 O2 6HK 1 6HK C13 C13 C 0 1 N N N 17.013 -2.851 9.335 0.079 -2.505 0.227 C13 6HK 2 6HK N2 N2 N 0 1 N N N 18.347 -2.885 9.124 -1.192 -2.140 0.283 N2 6HK 3 6HK C14 C14 C 0 1 Y N N 19.401 -3.816 9.277 -1.698 -0.843 0.232 C14 6HK 4 6HK C6 C6 C 0 1 Y N N 19.361 -4.865 10.202 -1.077 0.208 0.899 C6 6HK 5 6HK C5 C5 C 0 1 Y N N 20.425 -5.765 10.261 -1.640 1.477 0.872 C5 6HK 6 6HK C4 C4 C 0 1 Y N N 21.523 -5.603 9.434 -2.800 1.706 0.157 C4 6HK 7 6HK C15 C15 C 0 1 Y N N 20.524 -3.668 8.459 -2.857 -0.598 -0.497 C15 6HK 8 6HK C3 C3 C 0 1 Y N N 21.595 -4.552 8.531 -3.402 0.671 -0.533 C3 6HK 9 6HK C2 C2 C 0 1 N N N 22.796 -4.383 7.624 -4.657 0.927 -1.328 C2 6HK 10 6HK C1 C1 C 0 1 N N N 24.000 -3.801 8.314 -5.861 0.707 -0.449 C1 6HK 11 6HK O3 O3 O 0 1 N N N 24.451 -4.618 9.269 -7.096 0.879 -0.947 O3 6HK 12 6HK C20 C20 C 0 1 N N N 25.561 -4.154 10.082 -8.209 0.650 -0.044 C20 6HK 13 6HK O1 O1 O 0 1 N N N 24.515 -2.746 8.045 -5.716 0.377 0.704 O1 6HK 14 6HK C12 C12 C 0 1 Y N N 16.321 -3.999 10.002 1.227 -1.601 0.124 C12 6HK 15 6HK C7 C7 C 0 1 Y N N 16.942 -4.951 10.838 1.250 -0.388 0.832 C7 6HK 16 6HK N1 N1 N 0 1 N N N 18.322 -4.992 11.145 0.143 0.017 1.559 N1 6HK 17 6HK C11 C11 C 0 1 Y N N 14.925 -3.995 9.935 2.320 -1.953 -0.679 C11 6HK 18 6HK C10 C10 C 0 1 Y N N 14.162 -4.858 10.703 3.413 -1.141 -0.749 C10 6HK 19 6HK C9 C9 C 0 1 Y N N 14.771 -5.803 11.522 3.458 0.050 -0.016 C9 6HK 20 6HK C8 C8 C 0 1 Y N N 16.162 -5.845 11.569 2.371 0.422 0.776 C8 6HK 21 6HK C16 C16 C 0 1 Y N N 14.009 -6.668 12.459 4.656 0.912 -0.079 C16 6HK 22 6HK N4 N4 N 0 1 Y N N 12.651 -6.651 13.012 5.921 0.538 -0.476 N4 6HK 23 6HK C19 C19 C 0 1 N N N 11.550 -5.723 12.759 6.336 -0.796 -0.918 C19 6HK 24 6HK C18 C18 C 0 1 Y N N 12.594 -7.655 13.915 6.705 1.632 -0.382 C18 6HK 25 6HK N3 N3 N 0 1 Y N N 13.711 -8.324 14.063 5.987 2.635 0.047 N3 6HK 26 6HK C17 C17 C 0 1 Y N N 14.600 -7.740 13.190 4.726 2.235 0.238 C17 6HK 27 6HK H9 H9 H 0 1 N N N 18.680 -2.015 8.761 -1.843 -2.854 0.369 H9 6HK 28 6HK H4 H4 H 0 1 N N N 20.392 -6.592 10.955 -1.171 2.286 1.412 H4 6HK 29 6HK H3 H3 H 0 1 N N N 22.339 -6.308 9.493 -3.237 2.694 0.137 H3 6HK 30 6HK H10 H10 H 0 1 N N N 20.561 -2.849 7.756 -3.333 -1.404 -1.036 H10 6HK 31 6HK H1 H1 H 0 1 N N N 22.514 -3.716 6.796 -4.654 1.954 -1.691 H1 6HK 32 6HK H2 H2 H 0 1 N N N 23.069 -5.370 7.223 -4.696 0.242 -2.176 H2 6HK 33 6HK H203 H203 H 0 0 N N N 25.823 -4.926 10.821 -9.147 0.823 -0.572 H203 6HK 34 6HK H202 H202 H 0 0 N N N 26.430 -3.955 9.437 -8.179 -0.378 0.317 H202 6HK 35 6HK H201 H201 H 0 0 N N N 25.272 -3.230 10.604 -8.137 1.334 0.802 H201 6HK 36 6HK H5 H5 H 0 1 N N N 18.579 -5.121 12.103 0.214 0.164 2.515 H5 6HK 37 6HK H8 H8 H 0 1 N N N 14.430 -3.303 9.269 2.296 -2.871 -1.247 H8 6HK 38 6HK H7 H7 H 0 1 N N N 13.084 -4.797 10.666 4.249 -1.418 -1.374 H7 6HK 39 6HK H6 H6 H 0 1 N N N 16.647 -6.587 12.186 2.405 1.340 1.344 H6 6HK 40 6HK H193 H193 H 0 0 N N N 10.674 -6.022 13.353 6.109 -0.914 -1.978 H193 6HK 41 6HK H191 H191 H 0 0 N N N 11.856 -4.705 13.043 7.408 -0.914 -0.760 H191 6HK 42 6HK H192 H192 H 0 0 N N N 11.292 -5.743 11.690 5.799 -1.552 -0.346 H192 6HK 43 6HK H12 H12 H 0 1 N N N 11.698 -7.888 14.471 7.758 1.671 -0.622 H12 6HK 44 6HK H11 H11 H 0 1 N N N 15.626 -8.057 13.072 3.909 2.850 0.584 H11 6HK 45 # 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 6HK C2 C1 SING N N 1 6HK C2 C3 SING N N 2 6HK O1 C1 DOUB N N 3 6HK C1 O3 SING N N 4 6HK C15 C3 DOUB Y N 5 6HK C15 C14 SING Y N 6 6HK C3 C4 SING Y N 7 6HK O2 C13 DOUB N N 8 6HK N2 C14 SING N N 9 6HK N2 C13 SING N N 10 6HK O3 C20 SING N N 11 6HK C14 C6 DOUB Y N 12 6HK C13 C12 SING N N 13 6HK C4 C5 DOUB Y N 14 6HK C11 C12 DOUB Y N 15 6HK C11 C10 SING Y N 16 6HK C12 C7 SING Y N 17 6HK C6 C5 SING Y N 18 6HK C6 N1 SING N N 19 6HK C10 C9 DOUB Y N 20 6HK C7 N1 SING N N 21 6HK C7 C8 DOUB Y N 22 6HK C9 C8 SING Y N 23 6HK C9 C16 SING N N 24 6HK C16 N4 SING Y N 25 6HK C16 C17 DOUB Y N 26 6HK C19 N4 SING N N 27 6HK N4 C18 SING Y N 28 6HK C17 N3 SING Y N 29 6HK C18 N3 DOUB Y N 30 6HK N2 H9 SING N N 31 6HK C5 H4 SING N N 32 6HK C4 H3 SING N N 33 6HK C15 H10 SING N N 34 6HK C2 H1 SING N N 35 6HK C2 H2 SING N N 36 6HK C20 H203 SING N N 37 6HK C20 H202 SING N N 38 6HK C20 H201 SING N N 39 6HK N1 H5 SING N N 40 6HK C11 H8 SING N N 41 6HK C10 H7 SING N N 42 6HK C8 H6 SING N N 43 6HK C19 H193 SING N N 44 6HK C19 H191 SING N N 45 6HK C19 H192 SING N N 46 6HK C18 H12 SING N N 47 6HK C17 H11 SING N N 48 # 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 6HK SMILES ACDLabs 12.01 "O=C(OC)Cc3cc4NC(=O)c2c(cc(c1cncn1C)cc2)Nc4cc3" 6HK InChI InChI 1.03 "InChI=1S/C20H18N4O3/c1-24-11-21-10-18(24)13-4-5-14-16(9-13)22-15-6-3-12(8-19(25)27-2)7-17(15)23-20(14)26/h3-7,9-11,22H,8H2,1-2H3,(H,23,26)" 6HK InChIKey InChI 1.03 VHPMIVHLGSAOKI-UHFFFAOYSA-N 6HK SMILES_CANONICAL CACTVS 3.370 "COC(=O)Cc1ccc2Nc3cc(ccc3C(=O)Nc2c1)c4cncn4C" 6HK SMILES CACTVS 3.370 "COC(=O)Cc1ccc2Nc3cc(ccc3C(=O)Nc2c1)c4cncn4C" 6HK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cn1cncc1c2ccc3c(c2)Nc4ccc(cc4NC3=O)CC(=O)OC" 6HK SMILES "OpenEye OEToolkits" 1.7.6 "Cn1cncc1c2ccc3c(c2)Nc4ccc(cc4NC3=O)CC(=O)OC" # 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 6HK "SYSTEMATIC NAME" ACDLabs 12.01 "methyl [3-(1-methyl-1H-imidazol-5-yl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate" 6HK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "methyl 2-[9-(3-methylimidazol-4-yl)-6-oxidanylidene-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]ethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6HK "Create component" 2012-07-06 RCSB #