data_MIB # _chem_comp.id MIB _chem_comp.name "(3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-01 _chem_comp.pdbx_modified_date 2011-06-04 _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 199.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MIB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1ZS5 _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 MIB O1 O1 O 0 1 N N N 8.414 -3.399 2.651 3.983 -1.446 0.000 O1 MIB 1 MIB CO CO C 0 1 N N N 9.008 -2.424 2.233 3.864 -0.236 0.000 CO MIB 2 MIB CM CM C 0 1 N N N 8.262 -1.106 2.021 5.090 0.641 0.000 CM MIB 3 MIB CA CA C 0 1 N N N 10.355 -2.535 1.954 2.588 0.344 0.000 CA MIB 4 MIB CB CB C 0 1 N N N 11.139 -1.504 1.476 1.481 -0.448 0.000 CB MIB 5 MIB CG CG C 0 1 Y N N 12.569 -1.730 1.209 0.190 0.138 0.000 CG MIB 6 MIB CD1 CD1 C 0 1 Y N N 13.184 -2.934 1.239 -0.107 1.485 0.000 CD1 MIB 7 MIB CD2 CD2 C 0 1 Y N N 13.597 -0.754 0.874 -1.105 -0.570 -0.001 CD2 MIB 8 MIB NE1 NE1 N 0 1 Y N N 14.525 -2.762 0.939 -1.451 1.651 -0.001 NE1 MIB 9 MIB CN1 CN1 C 0 1 N N N 15.517 -3.847 0.873 -2.131 2.949 -0.001 CN1 MIB 10 MIB CE2 CE2 C 0 1 Y N N 14.827 -1.434 0.708 -2.091 0.428 0.005 CE2 MIB 11 MIB CE3 CE3 C 0 1 Y N N 13.583 0.642 0.700 -1.469 -1.914 0.000 CE3 MIB 12 MIB CZ2 CZ2 C 0 1 Y N N 16.000 -0.754 0.379 -3.433 0.060 -0.002 CZ2 MIB 13 MIB CZ3 CZ3 C 0 1 Y N N 14.762 1.329 0.369 -2.804 -2.258 0.000 CZ3 MIB 14 MIB CH2 CH2 C 0 1 Y N N 15.968 0.633 0.209 -3.780 -1.274 -0.001 CH2 MIB 15 MIB HM1 HM1 H 0 1 N N N 7.299 -1.305 1.528 5.386 0.852 1.028 HM1 MIB 16 MIB HM2 HM2 H 0 1 N N N 8.867 -0.440 1.389 5.904 0.128 -0.514 HM2 MIB 17 MIB HM3 HM3 H 0 1 N N N 8.083 -0.625 2.994 4.868 1.576 -0.514 HM3 MIB 18 MIB HA HA H 0 1 N N N 10.827 -3.492 2.121 2.483 1.419 0.000 HA MIB 19 MIB HB HB H 0 1 N N N 10.703 -0.532 1.298 1.586 -1.523 0.000 HB MIB 20 MIB HD1 HD1 H 0 1 N N N 12.707 -3.877 1.461 0.620 2.284 0.000 HD1 MIB 21 MIB HN1 HN1 H 0 1 N N N 15.100 -4.753 1.337 -2.300 3.270 -1.028 HN1 MIB 22 MIB HN2 HN2 H 0 1 N N N 16.428 -3.544 1.411 -3.088 2.857 0.513 HN2 MIB 23 MIB HN3 HN3 H 0 1 N N N 15.765 -4.055 -0.178 -1.512 3.684 0.513 HN3 MIB 24 MIB HE3 HE3 H 0 1 N N N 12.660 1.189 0.822 -0.710 -2.682 -0.001 HE3 MIB 25 MIB HZ2 HZ2 H 0 1 N N N 16.926 -1.296 0.257 -4.201 0.819 -0.002 HZ2 MIB 26 MIB HZ3 HZ3 H 0 1 N N N 14.739 2.401 0.237 -3.090 -3.300 0.000 HZ3 MIB 27 MIB HH2 HH2 H 0 1 N N N 16.871 1.168 -0.045 -4.823 -1.555 -0.001 HH2 MIB 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 MIB O1 CO DOUB N N 1 MIB CO CM SING N N 2 MIB CO CA SING N N 3 MIB CM HM1 SING N N 4 MIB CM HM2 SING N N 5 MIB CM HM3 SING N N 6 MIB CA CB DOUB N E 7 MIB CA HA SING N N 8 MIB CB CG SING N N 9 MIB CB HB SING N N 10 MIB CG CD1 DOUB Y N 11 MIB CG CD2 SING Y N 12 MIB CD1 NE1 SING Y N 13 MIB CD1 HD1 SING N N 14 MIB CD2 CE2 SING Y N 15 MIB CD2 CE3 DOUB Y N 16 MIB NE1 CN1 SING N N 17 MIB NE1 CE2 SING Y N 18 MIB CN1 HN1 SING N N 19 MIB CN1 HN2 SING N N 20 MIB CN1 HN3 SING N N 21 MIB CE2 CZ2 DOUB Y N 22 MIB CE3 CZ3 SING Y N 23 MIB CE3 HE3 SING N N 24 MIB CZ2 CH2 SING Y N 25 MIB CZ2 HZ2 SING N N 26 MIB CZ3 CH2 DOUB Y N 27 MIB CZ3 HZ3 SING N N 28 MIB CH2 HH2 SING N N 29 # 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 MIB SMILES ACDLabs 10.04 "O=C(\C=C\c2c1ccccc1n(c2)C)C" MIB SMILES_CANONICAL CACTVS 3.341 "Cn1cc(/C=C/C(C)=O)c2ccccc12" MIB SMILES CACTVS 3.341 "Cn1cc(C=CC(C)=O)c2ccccc12" MIB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)\C=C\c1cn(c2c1cccc2)C" MIB SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)C=Cc1cn(c2c1cccc2)C" MIB InChI InChI 1.03 "InChI=1S/C13H13NO/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13/h3-9H,1-2H3/b8-7+" MIB InChIKey InChI 1.03 HCYQBFAGILCNRB-BQYQJAHWSA-N # 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 MIB "SYSTEMATIC NAME" ACDLabs 10.04 "(3E)-4-(1-methyl-1H-indol-3-yl)but-3-en-2-one" MIB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E)-4-(1-methylindol-3-yl)but-3-en-2-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 MIB "Create component" 2005-06-01 RCSB MIB "Modify descriptor" 2011-06-04 RCSB #