data_MI2 # _chem_comp.id MI2 _chem_comp.name "2-(2-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-02-24 _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 249.310 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MI2 _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 Y _chem_comp.pdbx_model_coordinates_db_code ? _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 MI2 C1 C1 C 0 1 Y N N -3.626 49.283 1.435 -1.004 0.435 -0.074 C1 MI2 1 MI2 C2 C2 C 0 1 Y N N -3.629 49.044 2.836 -0.781 -0.874 0.400 C2 MI2 2 MI2 N3 N3 N 0 1 Y N N -2.377 49.165 3.299 0.580 -1.048 0.500 N3 MI2 3 MI2 C4 C4 C 0 1 Y N N -1.571 49.465 2.259 1.229 0.100 0.107 C4 MI2 4 MI2 C5 C5 C 0 1 Y N N -2.314 49.547 1.083 0.317 1.039 -0.248 C5 MI2 5 MI2 C6 C6 C 0 1 Y N N -0.083 49.672 2.371 2.696 0.284 0.081 C6 MI2 6 MI2 C7 C7 C 0 1 Y N N 0.473 50.816 1.713 3.265 1.449 0.598 C7 MI2 7 MI2 C8 C8 C 0 1 Y N N 1.869 51.070 1.777 4.635 1.614 0.571 C8 MI2 8 MI2 C9 C9 C 0 1 Y N N 2.722 50.192 2.491 5.444 0.626 0.038 C9 MI2 9 MI2 C10 C10 C 0 1 Y N N 2.179 49.055 3.147 4.886 -0.533 -0.470 C10 MI2 10 MI2 C11 C11 C 0 1 Y N N 0.778 48.771 3.103 3.518 -0.711 -0.449 C11 MI2 11 MI2 C12 C12 C 0 1 N N N 0.291 47.546 3.825 2.912 -1.975 -1.004 C12 MI2 12 MI2 C13 C13 C 0 1 Y N N -4.857 48.738 3.501 -1.867 -1.703 0.668 C13 MI2 13 MI2 C14 C14 C 0 1 Y N N -6.049 48.675 2.721 -3.140 -1.252 0.472 C14 MI2 14 MI2 C15 C15 C 0 1 Y N N -6.007 48.918 1.312 -3.375 0.046 0.001 C15 MI2 15 MI2 C16 C16 C 0 1 Y N N -4.795 49.230 0.627 -2.307 0.891 -0.273 C16 MI2 16 MI2 C17 C17 C 0 1 N N N -7.242 48.834 0.542 -4.763 0.517 -0.205 C17 MI2 17 MI2 N18 N18 N 0 1 N N N -8.167 47.798 0.824 -5.823 -0.321 0.066 N18 MI2 18 MI2 N19 N19 N 0 1 N N N -7.514 49.763 -0.488 -4.982 1.724 -0.643 N19 MI2 19 MI2 HN3 HN3 H 0 1 N N N -2.090 49.052 4.250 1.017 -1.859 0.803 HN3 MI2 20 MI2 H5 H5 H 0 1 N N N -1.941 49.772 0.095 0.526 2.040 -0.595 H5 MI2 21 MI2 H7 H7 H 0 1 N N N -0.172 51.488 1.166 2.635 2.220 1.015 H7 MI2 22 MI2 H8 H8 H 0 1 N N N 2.282 51.935 1.280 5.076 2.517 0.967 H8 MI2 23 MI2 H9 H9 H 0 1 N N N 3.783 50.387 2.536 6.515 0.760 0.020 H9 MI2 24 MI2 H10 H10 H 0 1 N N N 2.837 48.392 3.689 5.523 -1.301 -0.885 H10 MI2 25 MI2 H121 1H12 H 0 0 N N N -0.678 47.761 4.300 2.749 -2.686 -0.194 H121 MI2 26 MI2 H122 2H12 H 0 0 N N N 1.022 47.260 4.596 1.959 -1.742 -1.480 H122 MI2 27 MI2 H123 3H12 H 0 0 N N N 0.172 46.720 3.108 3.589 -2.410 -1.739 H123 MI2 28 MI2 H13 H13 H 0 1 N N N -4.881 48.559 4.566 -1.702 -2.706 1.031 H13 MI2 29 MI2 H14 H14 H 0 1 N N N -6.990 48.442 3.197 -3.976 -1.903 0.682 H14 MI2 30 MI2 H16 H16 H 0 1 N N N -4.767 49.414 -0.437 -2.484 1.892 -0.637 H16 MI2 31 MI2 HN18 HN18 H 0 0 N N N -7.797 47.247 1.572 -6.732 -0.012 -0.069 HN18 MI2 32 MI2 H191 1H19 H 0 0 N N N -6.922 50.519 -0.769 ? ? ? H191 MI2 33 MI2 H192 2H19 H 0 0 N N N -8.402 49.532 -0.887 -5.891 2.034 -0.779 H192 MI2 34 # 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 MI2 C1 C2 DOUB Y N 1 MI2 C1 C5 SING Y N 2 MI2 C1 C16 SING Y N 3 MI2 C2 N3 SING Y N 4 MI2 C2 C13 SING Y N 5 MI2 N3 C4 SING Y N 6 MI2 N3 HN3 SING N N 7 MI2 C4 C5 DOUB Y N 8 MI2 C4 C6 SING Y N 9 MI2 C5 H5 SING N N 10 MI2 C6 C7 SING Y N 11 MI2 C6 C11 DOUB Y N 12 MI2 C7 C8 DOUB Y N 13 MI2 C7 H7 SING N N 14 MI2 C8 C9 SING Y N 15 MI2 C8 H8 SING N N 16 MI2 C9 C10 DOUB Y N 17 MI2 C9 H9 SING N N 18 MI2 C10 C11 SING Y N 19 MI2 C10 H10 SING N N 20 MI2 C11 C12 SING N N 21 MI2 C12 H121 SING N N 22 MI2 C12 H122 SING N N 23 MI2 C12 H123 SING N N 24 MI2 C13 C14 DOUB Y N 25 MI2 C13 H13 SING N N 26 MI2 C14 C15 SING Y N 27 MI2 C14 H14 SING N N 28 MI2 C15 C16 DOUB Y N 29 MI2 C15 C17 SING N N 30 MI2 C16 H16 SING N N 31 MI2 C17 N18 DOUB N E 32 MI2 C17 N19 SING N N 33 MI2 N18 HN18 SING N N 34 MI2 N19 H191 SING N N 35 MI2 N19 H192 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 MI2 SMILES ACDLabs 10.04 "[N@H]=C(c1cc2c(cc1)nc(c2)c3ccccc3C)N" MI2 SMILES_CANONICAL CACTVS 3.341 "Cc1ccccc1c2[nH]c3ccc(cc3c2)C(N)=N" MI2 SMILES CACTVS 3.341 "Cc1ccccc1c2[nH]c3ccc(cc3c2)C(N)=N" MI2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\c1ccc2c(c1)cc([nH]2)c3ccccc3C)/N" MI2 SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(c1ccc2c(c1)cc([nH]2)c3ccccc3C)N" MI2 InChI InChI 1.03 "InChI=1S/C16H15N3/c1-10-4-2-3-5-13(10)15-9-12-8-11(16(17)18)6-7-14(12)19-15/h2-9,19H,1H3,(H3,17,18)" MI2 InChIKey InChI 1.03 YOZKTHGEOJHIDP-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 MI2 "SYSTEMATIC NAME" ACDLabs 10.04 "2-(2-methylphenyl)-1H-indole-5-carboximidamide" MI2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(2-methylphenyl)-1H-indole-5-carboximidamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MI2 "Create component" 2006-02-24 RCSB MI2 "Modify aromatic_flag" 2011-06-04 RCSB MI2 "Modify descriptor" 2011-06-04 RCSB #