data_0BC # _chem_comp.id 0BC _chem_comp.name "~{N}-(5-ethanoyl-2-ethoxy-phenyl)-3-(2~{H}-1,2,3,4-tetrazol-5-yl)-5-(1,3-thiazol-4-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-16 _chem_comp.pdbx_modified_date 2018-01-12 _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 434.471 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0BC _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 5MPK _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 0BC CAA C1 C 0 1 N N N 25.145 -24.828 -13.613 3.842 4.372 1.732 CAA 0BC 1 0BC CAB C2 C 0 1 N N N 20.145 -17.922 -11.652 6.716 -3.277 -0.680 CAB 0BC 2 0BC CAE C3 C 0 1 Y N N 21.974 -21.163 -10.904 5.709 -0.657 0.145 CAE 0BC 3 0BC CAF C4 C 0 1 Y N N 22.795 -22.070 -11.567 5.275 0.589 0.540 CAF 0BC 4 0BC CAG C5 C 0 1 Y N N 21.409 -20.340 -22.830 -6.213 -2.491 0.441 CAG 0BC 5 0BC CAH C6 C 0 1 Y N N 20.507 -20.567 -20.512 -3.826 -3.099 0.493 CAH 0BC 6 0BC CAI C7 C 0 1 Y N N 22.083 -20.192 -18.236 -1.704 -1.139 0.112 CAI 0BC 7 0BC CAJ C8 C 0 1 Y N N 24.117 -19.366 -17.276 -1.069 1.157 -0.287 CAJ 0BC 8 0BC CAK C9 C 0 1 Y N N 23.814 -19.366 -19.678 -3.400 0.557 -0.139 CAK 0BC 9 0BC CAL C10 C 0 1 Y N N 21.902 -19.784 -12.886 3.448 -1.233 -0.508 CAL 0BC 10 0BC CAM C11 C 0 1 N N N 24.482 -23.755 -12.746 4.501 3.048 1.342 CAM 0BC 11 0BC CAV C12 C 0 1 N N N 20.691 -19.120 -10.871 5.261 -2.906 -0.813 CAV 0BC 12 0BC CAW C13 C 0 1 N N N 22.307 -20.199 -15.821 0.712 -0.564 -0.045 CAW 0BC 13 0BC CAX C14 C 0 1 Y N N 21.510 -20.020 -11.561 4.799 -1.579 -0.386 CAX 0BC 14 0BC CAY C15 C 0 1 Y N N 22.858 -19.943 -17.104 -0.714 -0.175 -0.074 CAY 0BC 15 0BC CAZ C16 C 0 1 Y N N 22.549 -19.923 -19.517 -3.046 -0.772 0.080 CAZ 0BC 16 0BC CBA C17 C 0 1 Y N N 24.599 -19.085 -18.567 -2.411 1.522 -0.313 CBA 0BC 17 0BC CBB C18 C 0 1 Y N N 21.793 -20.186 -20.594 -4.101 -1.797 0.278 CBB 0BC 18 0BC CBC C19 C 0 1 Y N N 22.740 -20.687 -13.558 3.020 0.017 -0.105 CBC 0BC 19 0BC CBD C20 C 0 1 Y N N 23.192 -21.823 -12.883 3.935 0.933 0.419 CBD 0BC 20 0BC CBE C21 C 0 1 Y N N 25.804 -18.544 -18.771 -2.790 2.939 -0.546 CBE 0BC 21 0BC NAN N1 N 0 1 Y N N 22.279 -20.057 -21.847 -5.395 -1.513 0.257 NAN 0BC 22 0BC NAO N2 N 0 1 Y N N 27.659 -17.646 -18.444 -2.683 5.014 -0.895 NAO 0BC 23 0BC NAP N3 N 0 1 Y N N 26.637 -18.105 -17.832 -1.969 3.954 -0.727 NAP 0BC 24 0BC NAQ N4 N 0 1 Y N N 26.350 -18.318 -19.965 -4.034 3.434 -0.618 NAQ 0BC 25 0BC NAR N5 N 0 1 N N N 23.178 -20.501 -14.831 1.669 0.368 -0.225 NAR 0BC 26 0BC NAS N6 N 0 1 Y N N 27.481 -17.783 -19.759 -3.930 4.702 -0.830 NAS 0BC 27 0BC OAC O1 O 0 1 N N N 20.432 -19.243 -9.670 4.472 -3.704 -1.273 OAC 0BC 28 0BC OAD O2 O 0 1 N N N 21.085 -20.067 -15.641 1.022 -1.725 0.141 OAD 0BC 29 0BC OAT O3 O 0 1 N N N 24.015 -22.678 -13.570 3.513 2.161 0.816 OAT 0BC 30 0BC SAU S1 S 0 1 Y N N 19.961 -20.755 -22.103 -5.357 -3.952 0.671 SAU 0BC 31 0BC H1 H1 H 0 1 N N N 25.500 -25.649 -12.973 4.596 5.049 2.134 H1 0BC 32 0BC H2 H2 H 0 1 N N N 24.414 -25.217 -14.337 3.381 4.822 0.853 H2 0BC 33 0BC H3 H3 H 0 1 N N N 25.997 -24.389 -14.152 3.079 4.189 2.489 H3 0BC 34 0BC H4 H4 H 0 1 N N N 19.550 -17.286 -10.980 7.246 -3.000 -1.591 H4 0BC 35 0BC H5 H5 H 0 1 N N N 20.983 -17.339 -12.062 7.150 -2.747 0.168 H5 0BC 36 0BC H6 H6 H 0 1 N N N 19.510 -18.280 -12.476 6.804 -4.351 -0.521 H6 0BC 37 0BC H7 H7 H 0 1 N N N 21.694 -21.343 -9.877 6.752 -0.921 0.241 H7 0BC 38 0BC H8 H8 H 0 1 N N N 23.126 -22.966 -11.063 5.979 1.301 0.946 H8 0BC 39 0BC H9 H9 H 0 1 N N N 21.607 -20.306 -23.891 -7.289 -2.399 0.452 H9 0BC 40 0BC H10 H10 H 0 1 N N N 19.935 -20.723 -19.609 -2.842 -3.541 0.547 H10 0BC 41 0BC H11 H11 H 0 1 N N N 21.093 -20.606 -18.114 -1.430 -2.170 0.278 H11 0BC 42 0BC H12 H12 H 0 1 N N N 24.724 -19.134 -16.413 -0.303 1.904 -0.431 H12 0BC 43 0BC H13 H13 H 0 1 N N N 24.186 -19.152 -20.669 -4.441 0.841 -0.164 H13 0BC 44 0BC H14 H14 H 0 1 N N N 21.555 -18.897 -13.395 2.743 -1.941 -0.918 H14 0BC 45 0BC H15 H15 H 0 1 N N N 23.631 -24.197 -12.207 5.265 3.231 0.586 H15 0BC 46 0BC H16 H16 H 0 1 N N N 25.214 -23.368 -12.022 4.962 2.598 2.221 H16 0BC 47 0BC H17 H17 H 0 1 N N N 28.465 -17.247 -18.007 -2.335 5.906 -1.048 H17 0BC 48 0BC H18 H18 H 0 1 N N N 24.153 -20.588 -15.038 1.422 1.281 -0.438 H18 0BC 49 # 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 0BC CAG SAU SING Y N 1 0BC CAG NAN DOUB Y N 2 0BC SAU CAH SING Y N 3 0BC NAN CBB SING Y N 4 0BC CBB CAH DOUB Y N 5 0BC CBB CAZ SING N N 6 0BC NAQ NAS DOUB Y N 7 0BC NAQ CBE SING Y N 8 0BC NAS NAO SING Y N 9 0BC CAK CAZ DOUB Y N 10 0BC CAK CBA SING Y N 11 0BC CAZ CAI SING Y N 12 0BC CBE CBA SING N N 13 0BC CBE NAP DOUB Y N 14 0BC CBA CAJ DOUB Y N 15 0BC NAO NAP SING Y N 16 0BC CAI CAY DOUB Y N 17 0BC CAJ CAY SING Y N 18 0BC CAY CAW SING N N 19 0BC CAW OAD DOUB N N 20 0BC CAW NAR SING N N 21 0BC NAR CBC SING N N 22 0BC CAA CAM SING N N 23 0BC OAT CBD SING N N 24 0BC OAT CAM SING N N 25 0BC CBC CAL DOUB Y N 26 0BC CBC CBD SING Y N 27 0BC CAL CAX SING Y N 28 0BC CBD CAF DOUB Y N 29 0BC CAB CAV SING N N 30 0BC CAF CAE SING Y N 31 0BC CAX CAE DOUB Y N 32 0BC CAX CAV SING N N 33 0BC CAV OAC DOUB N N 34 0BC CAA H1 SING N N 35 0BC CAA H2 SING N N 36 0BC CAA H3 SING N N 37 0BC CAB H4 SING N N 38 0BC CAB H5 SING N N 39 0BC CAB H6 SING N N 40 0BC CAE H7 SING N N 41 0BC CAF H8 SING N N 42 0BC CAG H9 SING N N 43 0BC CAH H10 SING N N 44 0BC CAI H11 SING N N 45 0BC CAJ H12 SING N N 46 0BC CAK H13 SING N N 47 0BC CAL H14 SING N N 48 0BC CAM H15 SING N N 49 0BC CAM H16 SING N N 50 0BC NAO H17 SING N N 51 0BC NAR H18 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 0BC InChI InChI 1.03 "InChI=1S/C21H18N6O3S/c1-3-30-19-5-4-13(12(2)28)9-17(19)23-21(29)16-7-14(18-10-31-11-22-18)6-15(8-16)20-24-26-27-25-20/h4-11H,3H2,1-2H3,(H,23,29)(H,24,25,26,27)" 0BC InChIKey InChI 1.03 BCRZPXIIINLQPD-UHFFFAOYSA-N 0BC SMILES_CANONICAL CACTVS 3.385 "CCOc1ccc(cc1NC(=O)c2cc(cc(c2)c3n[nH]nn3)c4cscn4)C(C)=O" 0BC SMILES CACTVS 3.385 "CCOc1ccc(cc1NC(=O)c2cc(cc(c2)c3n[nH]nn3)c4cscn4)C(C)=O" 0BC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOc1ccc(cc1NC(=O)c2cc(cc(c2)c3n[nH]nn3)c4cscn4)C(=O)C" 0BC SMILES "OpenEye OEToolkits" 2.0.6 "CCOc1ccc(cc1NC(=O)c2cc(cc(c2)c3n[nH]nn3)c4cscn4)C(=O)C" # 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 0BC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(5-ethanoyl-2-ethoxy-phenyl)-3-(2~{H}-1,2,3,4-tetrazol-5-yl)-5-(1,3-thiazol-4-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 0BC "Create component" 2016-12-16 EBI 0BC "Initial release" 2018-01-17 RCSB #