data_22M # _chem_comp.id 22M _chem_comp.name "2-(2-METHYLPHENYL)-1H-INDOLE-6-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 2006-03-16 _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 22M _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 2G5V _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 22M C1 C1 C 0 1 Y N N -6.049 48.482 2.654 -3.197 -1.336 0.433 C1 22M 1 22M C2 C2 C 0 1 Y N N -5.989 49.001 1.283 -3.330 -0.022 -0.033 C2 22M 2 22M C3 C3 C 0 1 N N N -7.183 48.933 0.403 -4.676 0.562 -0.214 C3 22M 3 22M N4 N4 N 0 1 N N N -8.122 47.864 0.546 -4.804 1.785 -0.647 N4 22M 4 22M N5 N5 N 0 1 N N N -7.417 49.908 -0.600 -5.797 -0.186 0.076 N5 22M 5 22M C6 C6 C 0 1 Y N N -4.769 49.583 0.753 -2.201 0.737 -0.327 C6 22M 6 22M C7 C7 C 0 1 Y N N -3.590 49.640 1.630 -0.939 0.187 -0.156 C7 22M 7 22M C8 C8 C 0 1 Y N N -3.673 49.125 2.962 -0.815 -1.136 0.313 C8 22M 8 22M C9 C9 C 0 1 Y N N -4.880 48.542 3.510 -1.962 -1.886 0.604 C9 22M 9 22M C10 C10 C 0 1 Y N N -2.422 49.313 3.541 0.572 -1.418 0.380 C10 22M 10 22M C11 C11 C 0 1 Y N N -1.617 49.927 2.572 1.241 -0.310 -0.024 C11 22M 11 22M C12 C12 C 0 1 Y N N -0.161 50.347 2.718 2.712 -0.179 -0.101 C12 22M 12 22M C13 C13 C 0 1 Y N N 0.161 51.236 3.831 3.477 -1.198 -0.671 C13 22M 13 22M C14 C14 C 0 1 Y N N 1.523 51.688 4.037 4.849 -1.070 -0.740 C14 22M 14 22M C15 C15 C 0 1 Y N N 2.574 51.267 3.147 5.466 0.068 -0.252 C15 22M 15 22M C16 C16 C 0 1 Y N N 2.267 50.390 2.047 4.713 1.084 0.309 C16 22M 16 22M C17 C17 C 0 1 Y N N 0.909 49.917 1.811 3.340 0.969 0.384 C17 22M 17 22M C18 C18 C 0 1 N N N 0.690 49.006 0.635 2.521 2.077 0.995 C18 22M 18 22M N19 N19 N 0 1 Y N N -2.341 50.111 1.433 0.337 0.672 -0.356 N19 22M 19 22M H1 H1 H 0 1 N N N -6.967 48.054 3.027 -4.079 -1.917 0.658 H1 22M 20 22M HN4 HN4 H 0 1 N N N -7.803 47.274 1.288 -5.687 2.168 -0.765 HN4 22M 21 22M HN51 1HN5 H 0 0 N N N -6.835 50.695 -0.804 -5.702 -1.096 0.399 HN51 22M 22 22M HN52 2HN5 H 0 0 N N N -8.268 49.668 -1.067 -6.680 0.197 -0.042 HN52 22M 23 22M H6 H6 H 0 1 N N N -4.729 49.963 -0.257 -2.306 1.751 -0.686 H6 22M 24 22M H9 H9 H 0 1 N N N -4.909 48.165 4.522 -1.868 -2.899 0.965 H9 22M 25 22M H10 H10 H 0 1 N N N -2.128 49.039 4.543 1.017 -2.349 0.698 H10 22M 26 22M H13 H13 H 0 1 N N N -0.620 51.558 4.504 2.997 -2.087 -1.053 H13 22M 27 22M H14 H14 H 0 1 N N N 1.751 52.345 4.863 5.442 -1.860 -1.177 H14 22M 28 22M H15 H15 H 0 1 N N N 3.587 51.607 3.304 6.540 0.164 -0.309 H15 22M 29 22M H16 H16 H 0 1 N N N 3.059 50.076 1.383 5.201 1.970 0.688 H16 22M 30 22M H181 1H18 H 0 0 N N N -0.252 48.454 0.769 2.156 2.735 0.207 H181 22M 31 22M H182 2H18 H 0 0 N N N 1.525 48.294 0.563 1.675 1.649 1.532 H182 22M 32 22M H183 3H18 H 0 0 N N N 0.637 49.603 -0.287 3.141 2.647 1.687 H183 22M 33 22M HN19 HN19 H 0 0 N N N -2.002 50.527 0.589 0.559 1.560 -0.677 HN19 22M 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 22M C1 C2 SING Y N 1 22M C1 C9 DOUB Y N 2 22M C1 H1 SING N N 3 22M C2 C3 SING N N 4 22M C2 C6 DOUB Y N 5 22M C3 N4 DOUB N E 6 22M C3 N5 SING N N 7 22M N4 HN4 SING N N 8 22M N5 HN51 SING N N 9 22M N5 HN52 SING N N 10 22M C6 C7 SING Y N 11 22M C6 H6 SING N N 12 22M C7 C8 DOUB Y N 13 22M C7 N19 SING Y N 14 22M C8 C9 SING Y N 15 22M C8 C10 SING Y N 16 22M C9 H9 SING N N 17 22M C10 C11 DOUB Y N 18 22M C10 H10 SING N N 19 22M C11 C12 SING Y N 20 22M C11 N19 SING Y N 21 22M C12 C13 DOUB Y N 22 22M C12 C17 SING Y N 23 22M C13 C14 SING Y N 24 22M C13 H13 SING N N 25 22M C14 C15 DOUB Y N 26 22M C14 H14 SING N N 27 22M C15 C16 SING Y N 28 22M C15 H15 SING N N 29 22M C16 C17 DOUB Y N 30 22M C16 H16 SING N N 31 22M C17 C18 SING N N 32 22M C18 H181 SING N N 33 22M C18 H182 SING N N 34 22M C18 H183 SING N N 35 22M N19 HN19 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 22M SMILES ACDLabs 10.04 "[N@H]=C(c1ccc2c(c1)nc(c2)c3ccccc3C)N" 22M SMILES_CANONICAL CACTVS 3.341 "Cc1ccccc1c2[nH]c3cc(ccc3c2)C(N)=N" 22M SMILES CACTVS 3.341 "Cc1ccccc1c2[nH]c3cc(ccc3c2)C(N)=N" 22M SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\c1ccc2cc([nH]c2c1)c3ccccc3C)/N" 22M SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(c1ccc2cc([nH]c2c1)c3ccccc3C)N" 22M InChI InChI 1.03 "InChI=1S/C16H15N3/c1-10-4-2-3-5-13(10)15-8-11-6-7-12(16(17)18)9-14(11)19-15/h2-9,19H,1H3,(H3,17,18)" 22M InChIKey InChI 1.03 ZRYXDGAKQGRHFG-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 22M "SYSTEMATIC NAME" ACDLabs 10.04 "2-(2-methylphenyl)-1H-indole-6-carboximidamide" 22M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(2-methylphenyl)-1H-indole-6-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 22M "Create component" 2006-03-16 RCSB 22M "Modify aromatic_flag" 2011-06-04 RCSB 22M "Modify descriptor" 2011-06-04 RCSB #