data_II4 # _chem_comp.id II4 _chem_comp.name "1-(3-METHYLPHENYL)-1H-BENZIMIDAZOL-5-AMINE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-04 _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 223.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code II4 _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 2WHF _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 II4 C2 C2 C 0 1 Y N N 71.893 17.664 5.737 3.718 0.559 -0.306 C2 II4 1 II4 C3 C3 C 0 1 Y N N 71.626 18.664 6.663 3.361 -0.740 0.006 C3 II4 2 II4 C4 C4 C 0 1 Y N N 72.462 19.770 6.771 2.014 -1.062 0.190 C4 II4 3 II4 C5 C5 C 0 1 Y N N 73.647 19.882 5.906 1.037 -0.062 0.055 C5 II4 4 II4 C6 C6 C 0 1 Y N N 73.890 18.869 4.986 1.411 1.237 -0.260 C6 II4 5 II4 C9 C9 C 0 1 N N N 77.465 24.727 6.314 -4.835 -0.657 -1.288 C9 II4 6 II4 N7 N7 N 0 1 Y N N 74.197 21.047 6.293 -0.178 -0.681 0.292 N7 II4 7 II4 C8 C8 C 0 1 Y N N 73.530 21.665 7.273 0.082 -1.992 0.555 C8 II4 8 II4 N9 N9 N 0 1 Y N N 72.458 20.873 7.552 1.362 -2.214 0.495 N9 II4 9 II4 N2 N2 N 0 1 N N N 71.056 16.582 5.638 5.066 0.884 -0.491 N2 II4 10 II4 C10 C10 C 0 1 Y N N 76.981 23.415 5.754 -3.715 -0.040 -0.491 C10 II4 11 II4 C11 C11 C 0 1 Y N N 75.829 22.802 6.261 -2.472 -0.642 -0.468 C11 II4 12 II4 C30 C30 C 0 1 Y N N 73.014 17.782 4.909 2.742 1.544 -0.444 C30 II4 13 II4 C13 C13 C 0 1 Y N N 76.075 21.021 4.753 -1.662 1.100 0.976 C13 II4 14 II4 C80 C80 C 0 1 Y N N 75.316 21.594 5.785 -1.440 -0.073 0.266 C80 II4 15 II4 C14 C14 C 0 1 Y N N 77.227 21.610 4.233 -2.905 1.700 0.945 C14 II4 16 II4 C15 C15 C 0 1 Y N N 77.693 22.821 4.730 -3.931 1.130 0.212 C15 II4 17 II4 H3 H3 H 0 1 N N N 70.761 18.582 7.305 4.120 -1.502 0.108 H3 II4 18 II4 H21N H21N H 0 0 N N N 70.852 16.405 4.675 5.747 0.200 -0.400 H21N II4 19 II4 H22N H22N H 0 0 N N N 71.500 15.780 6.038 5.319 1.794 -0.710 H22N II4 20 II4 H30 H30 H 0 1 N N N 73.210 17.006 4.184 3.031 2.555 -0.688 H30 II4 21 II4 H6 H6 H 0 1 N N N 74.750 18.921 4.335 0.660 2.006 -0.363 H6 II4 22 II4 H91C H91C H 0 0 N N N 77.583 24.640 7.404 -5.387 -1.356 -0.660 H91C II4 23 II4 H92C H92C H 0 0 N N N 78.433 24.984 5.860 -5.508 0.127 -1.637 H92C II4 24 II4 H93C H93C H 0 0 N N N 76.732 25.515 6.087 -4.422 -1.188 -2.146 H93C II4 25 II4 H8 H8 H 0 1 N N N 73.788 22.601 7.746 -0.666 -2.738 0.781 H8 II4 26 II4 H11 H11 H 0 1 N N N 75.306 23.293 7.068 -2.303 -1.554 -1.021 H11 II4 27 II4 H15 H15 H 0 1 N N N 78.583 23.283 4.329 -4.903 1.602 0.189 H15 II4 28 II4 H13 H13 H 0 1 N N N 75.751 20.077 4.341 -0.861 1.545 1.548 H13 II4 29 II4 H14 H14 H 0 1 N N N 77.763 21.119 3.434 -3.079 2.612 1.497 H14 II4 30 # 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 II4 C2 C3 SING Y N 1 II4 C2 N2 SING N N 2 II4 C2 C30 DOUB Y N 3 II4 C3 C4 DOUB Y N 4 II4 C4 C5 SING Y N 5 II4 C4 N9 SING Y N 6 II4 C5 C6 DOUB Y N 7 II4 C5 N7 SING Y N 8 II4 C6 C30 SING Y N 9 II4 C9 C10 SING N N 10 II4 N7 C8 SING Y N 11 II4 N7 C80 SING Y N 12 II4 C8 N9 DOUB Y N 13 II4 C10 C11 SING Y N 14 II4 C10 C15 DOUB Y N 15 II4 C11 C80 DOUB Y N 16 II4 C13 C80 SING Y N 17 II4 C13 C14 DOUB Y N 18 II4 C14 C15 SING Y N 19 II4 C3 H3 SING N N 20 II4 N2 H21N SING N N 21 II4 N2 H22N SING N N 22 II4 C30 H30 SING N N 23 II4 C6 H6 SING N N 24 II4 C9 H91C SING N N 25 II4 C9 H92C SING N N 26 II4 C9 H93C SING N N 27 II4 C8 H8 SING N N 28 II4 C11 H11 SING N N 29 II4 C15 H15 SING N N 30 II4 C13 H13 SING N N 31 II4 C14 H14 SING N N 32 # 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 II4 SMILES ACDLabs 10.04 "n2c1cc(ccc1n(c2)c3cc(ccc3)C)N" II4 SMILES_CANONICAL CACTVS 3.352 "Cc1cccc(c1)n2cnc3cc(N)ccc23" II4 SMILES CACTVS 3.352 "Cc1cccc(c1)n2cnc3cc(N)ccc23" II4 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "Cc1cccc(c1)n2cnc3c2ccc(c3)N" II4 SMILES "OpenEye OEToolkits" 1.6.1 "Cc1cccc(c1)n2cnc3c2ccc(c3)N" II4 InChI InChI 1.03 "InChI=1S/C14H13N3/c1-10-3-2-4-12(7-10)17-9-16-13-8-11(15)5-6-14(13)17/h2-9H,15H2,1H3" II4 InChIKey InChI 1.03 VFSVFGIODYZMOF-UHFFFAOYSA-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 II4 "SYSTEMATIC NAME" ACDLabs 10.04 "1-(3-methylphenyl)-1H-benzimidazol-5-amine" II4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "1-(3-methylphenyl)benzimidazol-5-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site II4 "Create component" 2009-05-04 EBI II4 "Modify aromatic_flag" 2011-06-04 RCSB II4 "Modify descriptor" 2011-06-04 RCSB #