data_9HT # _chem_comp.id 9HT _chem_comp.name "(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H26 Cl N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-24 _chem_comp.pdbx_modified_date 2018-02-09 _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 451.949 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9HT _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 5O3F _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 9HT CAA C1 C 0 1 N N N -18.559 -11.771 -10.392 -0.065 -4.675 -2.506 CAA 9HT 1 9HT CAN C2 C 0 1 N N N -18.049 -10.547 -11.138 0.287 -4.466 -1.032 CAN 9HT 2 9HT NAS N1 N 0 1 N N N -17.209 -9.823 -10.234 1.049 -3.224 -0.883 NAS 9HT 3 9HT CAU C3 C 0 1 N N N -17.752 -8.841 -9.346 1.385 -2.782 0.345 CAU 9HT 4 9HT OAE O1 O 0 1 N N N -18.934 -8.580 -9.343 1.136 -3.457 1.322 OAE 9HT 5 9HT CBD C4 C 0 1 N N R -16.800 -8.138 -8.414 2.071 -1.450 0.506 CBD 9HT 6 9HT CAO C5 C 0 1 N N N -16.773 -8.839 -7.066 3.581 -1.664 0.622 CAO 9HT 7 9HT CAB C6 C 0 1 N N N -17.763 -8.294 -6.041 4.119 -2.227 -0.695 CAB 9HT 8 9HT CBE C7 C 0 1 N N S -17.176 -6.686 -8.310 1.555 -0.760 1.770 CBE 9HT 9 9HT NAP N2 N 0 1 N N N -17.166 -6.093 -9.620 0.101 -0.584 1.682 NAP 9HT 10 9HT CBC C8 C 0 1 Y N N -16.197 -5.928 -7.466 2.177 0.608 1.895 CBC 9HT 11 9HT NAR N3 N 0 1 Y N N -14.958 -6.296 -6.987 2.927 1.052 2.862 NAR 9HT 12 9HT NAQ N4 N 0 1 Y N N -14.443 -5.318 -6.306 3.235 2.283 2.641 NAQ 9HT 13 9HT CAY C9 C 0 1 Y N N -15.240 -4.326 -6.285 2.704 2.678 1.513 CAY 9HT 14 9HT CAD C10 C 0 1 N N N -14.956 -3.025 -5.564 2.811 4.053 0.905 CAD 9HT 15 9HT NBF N5 N 0 1 Y N N -16.458 -4.551 -7.005 2.037 1.614 0.996 NBF 9HT 16 9HT CBB C11 C 0 1 Y N N -17.685 -3.837 -7.338 1.371 1.534 -0.229 CBB 9HT 17 9HT CAL C12 C 0 1 Y N N -18.317 -3.018 -6.413 1.894 2.235 -1.311 CAL 9HT 18 9HT CAI C13 C 0 1 Y N N -19.506 -2.369 -6.748 1.293 2.162 -2.550 CAI 9HT 19 9HT CAX C14 C 0 1 Y N N -20.099 -2.512 -7.993 0.158 1.382 -2.725 CAX 9HT 20 9HT OAT O2 O 0 1 N N N -21.316 -1.847 -8.353 -0.425 1.298 -3.951 OAT 9HT 21 9HT CAC C15 C 0 1 N N N -21.901 -1.027 -7.365 0.184 2.038 -5.011 CAC 9HT 22 9HT CAM C16 C 0 1 Y N N -19.493 -3.316 -8.913 -0.380 0.692 -1.657 CAM 9HT 23 9HT CBA C17 C 0 1 Y N N -18.292 -3.984 -8.578 0.212 0.771 -0.388 CBA 9HT 24 9HT CAV C18 C 0 1 N N N -17.683 -4.763 -9.732 -0.448 0.079 0.724 CAV 9HT 25 9HT CAZ C19 C 0 1 Y N N -17.457 -4.284 -11.161 -1.927 0.150 0.748 CAZ 9HT 26 9HT CAJ C20 C 0 1 Y N N -17.541 -5.251 -12.314 -2.667 -0.850 1.379 CAJ 9HT 27 9HT CAG C21 C 0 1 Y N N -17.341 -4.795 -13.572 -4.044 -0.778 1.399 CAG 9HT 28 9HT CAW C22 C 0 1 Y N N -17.050 -3.329 -13.789 -4.693 0.285 0.793 CAW 9HT 29 9HT CL CL1 CL 0 0 N N N -16.805 -2.748 -15.390 -6.427 0.368 0.820 CLAF 9HT 30 9HT CAH C23 C 0 1 Y N N -16.980 -2.461 -12.750 -3.964 1.281 0.166 CAH 9HT 31 9HT CAK C24 C 0 1 Y N N -17.201 -2.972 -11.348 -2.586 1.222 0.145 CAK 9HT 32 9HT HAA H1 H 0 1 N N N -19.212 -12.359 -11.054 0.851 -4.738 -3.093 HAA 9HT 33 9HT HAB H2 H 0 1 N N N -17.706 -12.389 -10.076 -0.632 -5.599 -2.617 HAB 9HT 34 9HT HAC H3 H 0 1 N N N -19.128 -11.450 -9.507 -0.666 -3.836 -2.858 HAC 9HT 35 9HT HAT H4 H 0 1 N N N -17.473 -10.857 -12.022 -0.629 -4.403 -0.444 HAT 9HT 36 9HT HAU H5 H 0 1 N N N -18.894 -9.918 -11.453 0.888 -5.305 -0.680 HAU 9HT 37 9HT HBF H6 H 0 1 N N N -16.226 -10.006 -10.223 1.312 -2.719 -1.668 HBF 9HT 38 9HT HBD H7 H 0 1 N N N -15.791 -8.199 -8.847 1.858 -0.825 -0.362 HBD 9HT 39 9HT HAW H8 H 0 1 N N N -17.000 -9.903 -7.229 4.068 -0.712 0.836 HAW 9HT 40 9HT HAV H9 H 0 1 N N N -15.760 -8.740 -6.649 3.787 -2.367 1.429 HAV 9HT 41 9HT HAD H10 H 0 1 N N N -17.670 -8.861 -5.103 3.621 -3.170 -0.918 HAD 9HT 42 9HT HAF H11 H 0 1 N N N -17.546 -7.232 -5.851 3.927 -1.516 -1.499 HAF 9HT 43 9HT HAE H12 H 0 1 N N N -18.787 -8.395 -6.430 5.193 -2.395 -0.607 HAE 9HT 44 9HT HBE H13 H 0 1 N N N -18.179 -6.603 -7.865 1.803 -1.360 2.645 HBE 9HT 45 9HT HAJ H14 H 0 1 N N N -13.972 -3.083 -5.076 3.687 4.096 0.257 HAJ 9HT 46 9HT HAK H15 H 0 1 N N N -14.958 -2.197 -6.288 1.916 4.262 0.319 HAK 9HT 47 9HT HAL H16 H 0 1 N N N -15.732 -2.850 -4.804 2.909 4.795 1.697 HAL 9HT 48 9HT HAR H17 H 0 1 N N N -17.888 -2.883 -5.431 2.778 2.841 -1.179 HAR 9HT 49 9HT HAO H18 H 0 1 N N N -19.980 -1.735 -6.013 1.705 2.712 -3.383 HAO 9HT 50 9HT HAG H19 H 0 1 N N N -22.823 -0.576 -7.761 -0.379 1.883 -5.931 HAG 9HT 51 9HT HAH H20 H 0 1 N N N -22.141 -1.634 -6.480 0.185 3.098 -4.760 HAH 9HT 52 9HT HAI H21 H 0 1 N N N -21.195 -0.231 -7.084 1.209 1.696 -5.150 HAI 9HT 53 9HT HAS H22 H 0 1 N N N -19.928 -3.442 -9.893 -1.262 0.086 -1.800 HAS 9HT 54 9HT HAP H23 H 0 1 N N N -17.758 -6.294 -12.138 -2.161 -1.680 1.851 HAP 9HT 55 9HT HAM H24 H 0 1 N N N -17.389 -5.472 -14.412 -4.617 -1.553 1.887 HAM 9HT 56 9HT HAN H25 H 0 1 N N N -16.769 -1.416 -12.924 -4.475 2.108 -0.305 HAN 9HT 57 9HT HAQ H26 H 0 1 N N N -17.155 -2.298 -10.506 -2.018 2.000 -0.344 HAQ 9HT 58 # 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 9HT CL CAW SING N N 1 9HT CAW CAG DOUB Y N 2 9HT CAW CAH SING Y N 3 9HT CAG CAJ SING Y N 4 9HT CAH CAK DOUB Y N 5 9HT CAJ CAZ DOUB Y N 6 9HT CAK CAZ SING Y N 7 9HT CAZ CAV SING N N 8 9HT CAN CAA SING N N 9 9HT CAN NAS SING N N 10 9HT NAS CAU SING N N 11 9HT CAV NAP DOUB N N 12 9HT CAV CBA SING N N 13 9HT NAP CBE SING N N 14 9HT CAU OAE DOUB N N 15 9HT CAU CBD SING N N 16 9HT CAM CBA DOUB Y N 17 9HT CAM CAX SING Y N 18 9HT CBA CBB SING Y N 19 9HT CBD CBE SING N N 20 9HT CBD CAO SING N N 21 9HT OAT CAX SING N N 22 9HT OAT CAC SING N N 23 9HT CBE CBC SING N N 24 9HT CAX CAI DOUB Y N 25 9HT CBC NBF SING Y N 26 9HT CBC NAR DOUB Y N 27 9HT CBB NBF SING N N 28 9HT CBB CAL DOUB Y N 29 9HT CAO CAB SING N N 30 9HT NBF CAY SING Y N 31 9HT NAR NAQ SING Y N 32 9HT CAI CAL SING Y N 33 9HT NAQ CAY DOUB Y N 34 9HT CAY CAD SING N N 35 9HT CAA HAA SING N N 36 9HT CAA HAB SING N N 37 9HT CAA HAC SING N N 38 9HT CAN HAT SING N N 39 9HT CAN HAU SING N N 40 9HT NAS HBF SING N N 41 9HT CBD HBD SING N N 42 9HT CAO HAW SING N N 43 9HT CAO HAV SING N N 44 9HT CAB HAD SING N N 45 9HT CAB HAF SING N N 46 9HT CAB HAE SING N N 47 9HT CBE HBE SING N N 48 9HT CAD HAJ SING N N 49 9HT CAD HAK SING N N 50 9HT CAD HAL SING N N 51 9HT CAL HAR SING N N 52 9HT CAI HAO SING N N 53 9HT CAC HAG SING N N 54 9HT CAC HAH SING N N 55 9HT CAC HAI SING N N 56 9HT CAM HAS SING N N 57 9HT CAJ HAP SING N N 58 9HT CAG HAM SING N N 59 9HT CAH HAN SING N N 60 9HT CAK HAQ SING N N 61 # 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 9HT InChI InChI 1.03 "InChI=1S/C24H26ClN5O2/c1-5-18(24(31)26-6-2)22-23-29-28-14(3)30(23)20-12-11-17(32-4)13-19(20)21(27-22)15-7-9-16(25)10-8-15/h7-13,18,22H,5-6H2,1-4H3,(H,26,31)/t18-,22+/m1/s1" 9HT InChIKey InChI 1.03 CNRGCXBSRCBICF-GCJKJVERSA-N 9HT SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)[C@H](CC)[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14" 9HT SMILES CACTVS 3.385 "CCNC(=O)[CH](CC)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14" 9HT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@H]([C@H]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C)C(=O)NCC" 9HT SMILES "OpenEye OEToolkits" 2.0.6 "CCC(C1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C)C(=O)NCC" # 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 9HT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9HT "Create component" 2017-05-24 EBI 9HT "Modify linking type" 2017-05-25 EBI 9HT "Other modification" 2017-06-06 EBI 9HT "Initial release" 2018-02-14 RCSB #