data_36P # _chem_comp.id 36P _chem_comp.name "2,3-dihydroindol-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 N2 O S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-18 _chem_comp.pdbx_modified_date 2014-09-05 _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 312.409 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 36P _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 4BO6 _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 36P CAO CAO C 0 1 N N N -28.120 20.063 -35.460 1.171 -1.154 0.060 CAO 36P 1 36P CAS CAS C 0 1 N N N -28.357 18.671 -35.963 2.224 -2.273 -0.001 CAS 36P 2 36P CAN CAN C 0 1 Y N N -29.667 18.627 -36.432 3.550 -1.548 -0.033 CAN 36P 3 36P CAM CAM C 0 1 Y N N -30.268 17.568 -36.975 4.844 -2.028 -0.090 CAM 36P 4 36P CAL CAL C 0 1 Y N N -31.583 17.631 -37.380 5.911 -1.148 -0.112 CAL 36P 5 36P CAB CAB C 0 1 Y N N -32.200 18.856 -37.212 5.679 0.215 -0.075 CAB 36P 6 36P CAC CAC C 0 1 Y N N -31.546 19.941 -36.652 4.390 0.698 -0.018 CAC 36P 7 36P CAD CAD C 0 1 Y N N -30.292 19.817 -36.259 3.307 -0.184 0.003 CAD 36P 8 36P NAE NAE N 0 1 N N N -29.469 20.719 -35.685 1.939 0.095 0.058 NAE 36P 9 36P CAF CAF C 0 1 N N N -29.802 21.996 -35.335 1.403 1.331 0.102 CAF 36P 10 36P OAA OAA O 0 1 N N N -30.917 22.446 -35.628 2.127 2.305 0.190 OAA 36P 11 36P CAG CAG C 0 1 Y N N -28.904 22.837 -34.768 -0.058 1.502 0.044 CAG 36P 12 36P NAH NAH N 0 1 Y N N -27.648 22.489 -34.434 -0.897 0.473 0.048 NAH 36P 13 36P CAP CAP C 0 1 Y N N -29.182 24.132 -34.507 -0.643 2.719 -0.011 CAP 36P 14 36P SAQ SAQ S 0 1 Y N N -27.764 24.820 -33.841 -2.341 2.523 -0.066 SAQ 36P 15 36P CAI CAI C 0 1 Y N N -26.915 23.476 -33.929 -2.160 0.773 -0.006 CAI 36P 16 36P CAJ CAJ C 0 1 Y N N -25.658 23.376 -33.544 -3.270 -0.202 -0.015 CAJ 36P 17 36P CAK CAK C 0 1 Y N N -24.946 22.237 -33.711 -4.607 0.172 -0.177 CAK 36P 18 36P CAR CAR C 0 1 Y N N -23.697 22.320 -33.234 -5.456 -0.853 -0.155 CAR 36P 19 36P SAU SAU S 0 1 Y N N -23.511 23.884 -32.641 -4.572 -2.354 0.075 SAU 36P 20 36P CAT CAT C 0 1 Y N N -25.024 24.417 -32.969 -3.081 -1.527 0.128 CAT 36P 21 36P HAO1 HAO1 H 0 0 N N N -27.850 20.061 -34.394 0.520 -1.199 -0.813 HAO1 36P 22 36P HAS1 HAS1 H 0 0 N N N -27.656 18.439 -36.778 2.158 -2.905 0.885 HAS1 36P 23 36P HAO2 HAO2 H 0 0 N N N -27.330 20.567 -36.037 0.585 -1.235 0.975 HAO2 36P 24 36P HAS2 HAS2 H 0 0 N N N -28.223 17.946 -35.147 2.093 -2.868 -0.904 HAS2 36P 25 36P HAM HAM H 0 1 N N N -29.716 16.648 -37.099 5.023 -3.092 -0.118 HAM 36P 26 36P HAL HAL H 0 1 N N N -32.098 16.780 -37.801 6.922 -1.525 -0.156 HAL 36P 27 36P HAB HAB H 0 1 N N N -33.226 18.971 -37.528 6.512 0.902 -0.091 HAB 36P 28 36P HAC HAC H 0 1 N N N -32.060 20.884 -36.537 4.216 1.764 0.010 HAC 36P 29 36P HAP HAP H 0 1 N N N -30.120 24.637 -34.685 -0.122 3.664 -0.018 HAP 36P 30 36P HAK HAK H 0 1 N N N -25.345 21.350 -34.182 -4.921 1.197 -0.307 HAK 36P 31 36P HAT HAT H 0 1 N N N -25.429 25.398 -32.767 -2.119 -2.001 0.259 HAT 36P 32 36P HAR HAR H 0 1 N N N -22.954 21.536 -33.231 -6.528 -0.773 -0.263 HAR 36P 33 # 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 36P CAO CAS SING N N 1 36P CAO NAE SING N N 2 36P CAS CAN SING N N 3 36P CAN CAM SING Y N 4 36P CAN CAD DOUB Y N 5 36P CAM CAL DOUB Y N 6 36P CAL CAB SING Y N 7 36P CAB CAC DOUB Y N 8 36P CAC CAD SING Y N 9 36P CAD NAE SING N N 10 36P NAE CAF SING N N 11 36P CAF OAA DOUB N N 12 36P CAF CAG SING N N 13 36P CAG NAH SING Y N 14 36P CAG CAP DOUB Y N 15 36P NAH CAI DOUB Y N 16 36P CAP SAQ SING Y N 17 36P SAQ CAI SING Y N 18 36P CAI CAJ SING N N 19 36P CAJ CAK SING Y N 20 36P CAJ CAT DOUB Y N 21 36P CAK CAR DOUB Y N 22 36P CAR SAU SING Y N 23 36P SAU CAT SING Y N 24 36P CAO HAO1 SING N N 25 36P CAO HAO2 SING N N 26 36P CAS HAS1 SING N N 27 36P CAS HAS2 SING N N 28 36P CAM HAM SING N N 29 36P CAL HAL SING N N 30 36P CAB HAB SING N N 31 36P CAC HAC SING N N 32 36P CAP HAP SING N N 33 36P CAK HAK SING N N 34 36P CAT HAT SING N N 35 36P CAR HAR SING N N 36 # 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 36P SMILES ACDLabs 12.01 "O=C(c1nc(sc1)c2cscc2)N4c3ccccc3CC4" 36P InChI InChI 1.03 "InChI=1S/C16H12N2OS2/c19-16(18-7-5-11-3-1-2-4-14(11)18)13-10-21-15(17-13)12-6-8-20-9-12/h1-4,6,8-10H,5,7H2" 36P InChIKey InChI 1.03 IJYXCHGILIEIHU-UHFFFAOYSA-N 36P SMILES_CANONICAL CACTVS 3.385 "O=C(N1CCc2ccccc12)c3csc(n3)c4cscc4" 36P SMILES CACTVS 3.385 "O=C(N1CCc2ccccc12)c3csc(n3)c4cscc4" 36P SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)CCN2C(=O)c3csc(n3)c4ccsc4" 36P SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)CCN2C(=O)c3csc(n3)c4ccsc4" # 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 36P "SYSTEMATIC NAME" ACDLabs 12.01 "2,3-dihydro-1H-indol-1-yl[2-(thiophen-3-yl)-1,3-thiazol-4-yl]methanone" 36P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2,3-dihydroindol-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 36P "Create component" 2013-05-18 EBI 36P "Initial release" 2013-09-18 RCSB 36P "Modify descriptor" 2014-09-05 RCSB #