data_100 # _chem_comp.id 100 _chem_comp.name "1-(5-CHLOROINDOL-3-YL)-3-HYDROXY-3-(2H-TETRAZOL-5-YL)-PROPENONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H8 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 1999-07-08 _chem_comp.pdbx_modified_date 2012-01-05 _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 289.677 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 100 _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 1QS4 _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 100 N1 N1 N 0 1 Y N N -22.049 32.051 62.871 -6.340 -0.312 0.137 N1 100 1 100 N3 N3 N 0 1 Y N N -21.299 32.329 63.998 -5.298 -1.068 0.088 N3 100 2 100 C3 C3 C 0 1 Y N N -20.368 31.420 64.275 -4.236 -0.287 0.007 C3 100 3 100 N4 N4 N 0 1 Y N N -20.525 30.534 63.291 -4.689 0.977 0.009 N4 100 4 100 N2 N2 N 0 1 Y N N -21.528 30.853 62.407 -5.975 0.922 0.089 N2 100 5 100 C8 C8 C 0 1 N N N -19.392 31.421 65.415 -2.826 -0.720 -0.071 C8 100 6 100 C9 C9 C 0 1 N N N -18.423 30.323 65.505 -1.834 0.206 -0.151 C9 100 7 100 O1 O1 O 0 1 N N N -19.422 32.402 66.325 -2.521 -2.037 -0.062 O1 100 8 100 C1 C1 C 0 1 Y N N -14.890 26.585 69.681 4.800 0.748 0.072 C1 100 9 100 C2 C2 C 0 1 Y N N -15.810 27.587 70.123 4.194 -0.500 0.038 C2 100 10 100 C10 C10 C 0 1 Y N N -16.428 28.496 69.202 2.819 -0.604 -0.007 C10 100 11 100 C4 C4 C 0 1 Y N N -16.122 28.387 67.795 2.041 0.551 -0.021 C4 100 12 100 C5 C5 C 0 1 Y N N -15.193 27.366 67.347 2.654 1.814 0.013 C5 100 13 100 C6 C6 C 0 1 Y N N -14.577 26.465 68.284 4.042 1.898 0.059 C6 100 14 100 C7 C7 C 0 1 Y N N -16.561 29.122 66.610 0.590 0.807 -0.065 C7 100 15 100 C12 C12 C 0 1 Y N N -15.899 28.529 65.515 0.436 2.161 -0.056 C12 100 16 100 N9 N9 N 0 1 Y N N -15.094 27.495 65.965 1.651 2.761 -0.009 N9 100 17 100 C11 C11 C 0 1 N N N -17.466 30.184 66.605 -0.481 -0.201 -0.111 C11 100 18 100 O2 O2 O 0 1 N N N -17.451 30.994 67.508 -0.202 -1.388 -0.115 O2 100 19 100 CL1 CL1 CL 0 0 N N N -16.161 27.700 71.817 5.169 -1.936 0.055 CL1 100 20 100 HN1 HN1 H 0 1 N N N -22.810 32.601 62.474 -7.257 -0.623 0.196 HN1 100 21 100 H9 H9 H 0 1 N N N -18.413 29.563 64.705 -2.080 1.254 -0.244 H9 100 22 100 HO1 HO1 H 0 1 N N N -18.804 32.402 67.046 -1.572 -2.221 -0.028 HO1 100 23 100 H1 H1 H 0 1 N N N -14.423 25.906 70.415 5.878 0.818 0.112 H1 100 24 100 H10 H10 H 0 1 N N N -17.126 29.266 69.569 2.349 -1.576 -0.034 H10 100 25 100 H6 H6 H 0 1 N N N -13.872 25.691 67.935 4.524 2.864 0.086 H6 100 26 100 H12 H12 H 0 1 N N N -15.996 28.830 64.458 -0.512 2.679 -0.082 H12 100 27 100 HN9 HN9 H 0 1 N N N -14.511 26.911 65.364 1.795 3.720 0.005 HN9 100 28 # 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 100 N1 N3 SING Y N 1 100 N1 N2 SING Y N 2 100 N1 HN1 SING N N 3 100 N3 C3 DOUB Y N 4 100 C3 N4 SING Y N 5 100 C3 C8 SING N N 6 100 N4 N2 DOUB Y N 7 100 C8 C9 DOUB N Z 8 100 C8 O1 SING N N 9 100 C9 C11 SING N N 10 100 C9 H9 SING N N 11 100 O1 HO1 SING N N 12 100 C1 C2 DOUB Y N 13 100 C1 C6 SING Y N 14 100 C1 H1 SING N N 15 100 C2 C10 SING Y N 16 100 C2 CL1 SING N N 17 100 C10 C4 DOUB Y N 18 100 C10 H10 SING N N 19 100 C4 C5 SING Y N 20 100 C4 C7 SING Y N 21 100 C5 C6 DOUB Y N 22 100 C5 N9 SING Y N 23 100 C6 H6 SING N N 24 100 C7 C12 DOUB Y N 25 100 C7 C11 SING N N 26 100 C12 N9 SING Y N 27 100 C12 H12 SING N N 28 100 N9 HN9 SING N N 29 100 C11 O2 DOUB N N 30 # 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 100 SMILES ACDLabs 10.04 "Clc1cc2c(cc1)ncc2C(=O)\C=C(/O)c3nnnn3" 100 InChI InChI 1.03 "InChI=1S/C12H8ClN5O2/c13-6-1-2-9-7(3-6)8(5-14-9)10(19)4-11(20)12-15-17-18-16-12/h1-5,14,20H,(H,15,16,17,18)/b11-4-" 100 InChIKey InChI 1.03 LKVXXMOMTRBUQI-WCIBSUBMSA-N 100 SMILES_CANONICAL CACTVS 3.385 "OC(=C\C(=O)c1c[nH]c2ccc(Cl)cc12)/c3n[nH]nn3" 100 SMILES CACTVS 3.385 "OC(=CC(=O)c1c[nH]c2ccc(Cl)cc12)c3n[nH]nn3" 100 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "c1cc2c(cc1Cl)c(c[nH]2)C(=O)/C=C(/c3n[nH]nn3)\O" 100 SMILES "OpenEye OEToolkits" 1.7.5 "c1cc2c(cc1Cl)c(c[nH]2)C(=O)C=C(c3n[nH]nn3)O" # 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 100 "SYSTEMATIC NAME" ACDLabs 10.04 "(2Z)-1-(5-chloro-1H-indol-3-yl)-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one" 100 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(Z)-1-(5-chloro-1H-indol-3-yl)-3-hydroxy-3-(2H-1,2,3,4-tetrazol-5-yl)prop-2-en-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 100 "Create component" 1999-07-08 RCSB 100 "Modify descriptor" 2011-06-04 RCSB 100 "Modify descriptor" 2012-01-05 RCSB 100 "Modify coordinates" 2012-01-05 RCSB #