data_CMI # _chem_comp.id CMI _chem_comp.name "1-(3-CARBAMIMIDOYL-BENZYL)-4-METHYL-1H-INDOLE-2-CARBOXYLIC ACID 3,5-DIMETHYL-BENZYLAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H28 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-05-16 _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 424.537 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CMI _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 1LQD _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 CMI C1 C1 C 0 1 Y N N 3.995 9.827 26.030 -3.667 0.090 -3.433 C1 CMI 1 CMI C2 C2 C 0 1 Y N N 5.122 9.017 25.736 -2.482 -0.556 -3.160 C2 CMI 2 CMI C3 C3 C 0 1 Y N N 5.483 8.774 24.394 -1.938 -0.492 -1.880 C3 CMI 3 CMI C4 C4 C 0 1 Y N N 4.722 9.354 23.337 -2.610 0.234 -0.878 C4 CMI 4 CMI C5 C5 C 0 1 Y N N 3.625 10.163 23.636 -3.813 0.883 -1.181 C5 CMI 5 CMI C6 C6 C 0 1 Y N N 3.244 10.396 24.977 -4.327 0.806 -2.443 C6 CMI 6 CMI N7 N7 N 0 1 Y N N 6.491 8.015 23.843 -0.798 -1.013 -1.316 N7 CMI 7 CMI C8 C8 C 0 1 Y N N 6.420 8.083 22.479 -0.747 -0.637 0.012 C8 CMI 8 CMI C9 C9 C 0 1 Y N N 5.318 8.912 22.137 -1.834 0.124 0.301 C9 CMI 9 CMI C10 C10 C 0 1 N N N 2.867 10.855 22.581 -4.539 1.664 -0.116 C10 CMI 10 CMI C11 C11 C 0 1 N N N 7.334 7.478 21.579 0.317 -0.997 0.960 C11 CMI 11 CMI N12 N12 N 0 1 N N N 6.817 6.898 20.473 0.268 -0.549 2.230 N12 CMI 12 CMI C13 C13 C 0 1 N N N 7.672 6.129 19.565 1.262 -1.003 3.206 C13 CMI 13 CMI C14 C14 C 0 1 Y N N 7.697 4.635 19.780 0.987 -0.360 4.540 C14 CMI 14 CMI C17 C17 C 0 1 N N N 7.406 7.173 24.629 0.197 -1.836 -2.008 C17 CMI 15 CMI C18 C18 C 0 1 Y N N 8.651 7.878 25.041 1.189 -0.941 -2.706 C18 CMI 16 CMI C21 C21 C 0 1 Y N N 9.134 9.013 24.364 2.312 -0.497 -2.032 C21 CMI 17 CMI C22 C22 C 0 1 Y N N 10.358 9.581 24.710 3.227 0.323 -2.667 C22 CMI 18 CMI C23 C23 C 0 1 Y N N 11.085 9.004 25.754 3.023 0.704 -3.977 C23 CMI 19 CMI C24 C24 C 0 1 Y N N 10.598 7.885 26.472 1.893 0.259 -4.662 C24 CMI 20 CMI C25 C25 C 0 1 Y N N 9.362 7.330 26.105 0.977 -0.572 -4.019 C25 CMI 21 CMI C26 C26 C 0 1 Y N N 8.520 3.895 18.926 1.566 0.854 4.855 C26 CMI 22 CMI C27 C27 C 0 1 Y N N 8.665 2.522 19.128 1.318 1.441 6.081 C27 CMI 23 CMI C28 C28 C 0 1 Y N N 7.968 1.870 20.146 0.482 0.818 6.989 C28 CMI 24 CMI C29 C29 C 0 1 Y N N 7.122 2.579 20.988 -0.100 -0.394 6.673 C29 CMI 25 CMI C30 C30 C 0 1 Y N N 6.985 3.975 20.813 0.151 -0.983 5.448 C30 CMI 26 CMI C31 C31 C 0 1 N N N 11.390 7.282 27.566 1.668 0.665 -6.069 C31 CMI 27 CMI N32 N32 N 0 1 N N N 12.692 7.559 27.704 2.577 1.483 -6.703 N32 CMI 28 CMI C33 C33 C 0 1 N N N 9.601 1.761 18.300 1.953 2.764 6.426 C33 CMI 29 CMI C37 C37 C 0 1 N N N 6.397 1.847 22.043 -1.011 -1.073 7.663 C37 CMI 30 CMI O45 O45 O 0 1 N N N 8.551 7.522 21.787 1.242 -1.699 0.597 O45 CMI 31 CMI N53 N53 N 0 1 N N N 10.842 6.428 28.426 0.612 0.248 -6.706 N53 CMI 32 CMI HC1 HC1 H 0 1 N N N 3.703 10.014 27.077 -4.087 0.039 -4.427 HC1 CMI 33 CMI HC2 HC2 H 0 1 N N N 5.719 8.576 26.552 -1.976 -1.112 -3.936 HC2 CMI 34 CMI HC6 HC6 H 0 1 N N N 2.363 11.020 25.201 -5.255 1.307 -2.674 HC6 CMI 35 CMI HC9 HC9 H 0 1 N N N 4.984 9.168 21.118 -2.066 0.566 1.259 HC9 CMI 36 CMI H101 1H10 H 0 0 N N N 2.537 10.091 21.839 -4.193 2.697 -0.124 H101 CMI 37 CMI H102 2H10 H 0 0 N N N 1.991 11.501 22.820 -5.611 1.639 -0.315 H102 CMI 38 CMI H103 3H10 H 0 0 N N N 3.587 11.462 21.984 -4.340 1.221 0.858 H103 CMI 39 CMI H12 H12 H 0 1 N N N 5.817 7.036 20.329 -0.425 0.072 2.499 H12 CMI 40 CMI H131 1H13 H 0 0 N N N 8.711 6.532 19.594 2.259 -0.722 2.866 H131 CMI 41 CMI H132 2H13 H 0 0 N N N 7.398 6.354 18.508 1.205 -2.087 3.306 H132 CMI 42 CMI H171 1H17 H 0 0 N N N 7.647 6.232 24.081 0.719 -2.461 -1.283 H171 CMI 43 CMI H172 2H17 H 0 0 N N N 6.884 6.742 25.515 -0.300 -2.469 -2.742 H172 CMI 44 CMI H21 H21 H 0 1 N N N 8.544 9.465 23.549 2.475 -0.792 -1.006 H21 CMI 45 CMI H22 H22 H 0 1 N N N 10.741 10.464 24.172 4.102 0.667 -2.135 H22 CMI 46 CMI H23 H23 H 0 1 N N N 12.063 9.441 26.017 3.738 1.346 -4.472 H23 CMI 47 CMI H25 H25 H 0 1 N N N 8.950 6.465 26.652 0.100 -0.920 -4.544 H25 CMI 48 CMI H26 H26 H 0 1 N N N 9.052 4.392 18.097 2.219 1.341 4.145 H26 CMI 49 CMI H28 H28 H 0 1 N N N 8.087 0.783 20.287 0.284 1.279 7.946 H28 CMI 50 CMI H30 H30 H 0 1 N N N 6.323 4.549 21.482 -0.303 -1.931 5.201 H30 CMI 51 CMI H321 1H32 H 0 0 N N N 12.797 8.572 27.757 2.430 1.749 -7.625 H321 CMI 52 CMI H322 2H32 H 0 0 N N N 13.238 7.143 28.458 3.364 1.794 -6.229 H322 CMI 53 CMI H331 1H33 H 0 0 N N N 10.606 2.238 18.373 2.912 2.590 6.914 H331 CMI 54 CMI H332 2H33 H 0 0 N N N 9.717 0.664 18.461 2.108 3.341 5.515 H332 CMI 55 CMI H333 3H33 H 0 0 N N N 9.349 1.937 17.228 1.298 3.317 7.100 H333 CMI 56 CMI H371 1H37 H 0 0 N N N 7.133 1.283 22.662 -2.037 -0.744 7.497 H371 CMI 57 CMI H372 2H37 H 0 0 N N N 5.718 2.416 22.719 -0.950 -2.153 7.531 H372 CMI 58 CMI H373 3H37 H 0 0 N N N 5.824 1.013 21.575 -0.705 -0.813 8.676 H373 CMI 59 CMI H53 H53 H 0 1 N N N 10.065 6.465 27.767 0.465 0.513 -7.627 H53 CMI 60 # 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 CMI C1 C2 DOUB Y N 1 CMI C1 C6 SING Y N 2 CMI C1 HC1 SING N N 3 CMI C2 C3 SING Y N 4 CMI C2 HC2 SING N N 5 CMI C3 C4 DOUB Y N 6 CMI C3 N7 SING Y N 7 CMI C4 C5 SING Y N 8 CMI C4 C9 SING Y N 9 CMI C5 C6 DOUB Y N 10 CMI C5 C10 SING N N 11 CMI C6 HC6 SING N N 12 CMI N7 C8 SING Y N 13 CMI N7 C17 SING N N 14 CMI C8 C9 DOUB Y N 15 CMI C8 C11 SING N N 16 CMI C9 HC9 SING N N 17 CMI C10 H101 SING N N 18 CMI C10 H102 SING N N 19 CMI C10 H103 SING N N 20 CMI C11 N12 SING N N 21 CMI C11 O45 DOUB N N 22 CMI N12 C13 SING N N 23 CMI N12 H12 SING N N 24 CMI C13 C14 SING N N 25 CMI C13 H131 SING N N 26 CMI C13 H132 SING N N 27 CMI C14 C26 DOUB Y N 28 CMI C14 C30 SING Y N 29 CMI C17 C18 SING N N 30 CMI C17 H171 SING N N 31 CMI C17 H172 SING N N 32 CMI C18 C21 DOUB Y N 33 CMI C18 C25 SING Y N 34 CMI C21 C22 SING Y N 35 CMI C21 H21 SING N N 36 CMI C22 C23 DOUB Y N 37 CMI C22 H22 SING N N 38 CMI C23 C24 SING Y N 39 CMI C23 H23 SING N N 40 CMI C24 C25 DOUB Y N 41 CMI C24 C31 SING N N 42 CMI C25 H25 SING N N 43 CMI C26 C27 SING Y N 44 CMI C26 H26 SING N N 45 CMI C27 C28 DOUB Y N 46 CMI C27 C33 SING N N 47 CMI C28 C29 SING Y N 48 CMI C28 H28 SING N N 49 CMI C29 C30 DOUB Y N 50 CMI C29 C37 SING N N 51 CMI C30 H30 SING N N 52 CMI C31 N32 SING N N 53 CMI C31 N53 DOUB N E 54 CMI N32 H321 SING N N 55 CMI N32 H322 SING N N 56 CMI C33 H331 SING N N 57 CMI C33 H332 SING N N 58 CMI C33 H333 SING N N 59 CMI C37 H371 SING N N 60 CMI C37 H372 SING N N 61 CMI C37 H373 SING N N 62 CMI N53 H53 SING N N 63 # 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 CMI SMILES ACDLabs 10.04 "O=C(NCc1cc(cc(c1)C)C)c3cc2c(cccc2n3Cc4cc(C(=[N@H])N)ccc4)C" CMI SMILES_CANONICAL CACTVS 3.341 "Cc1cc(C)cc(CNC(=O)c2cc3c(C)cccc3n2Cc4cccc(c4)C(N)=N)c1" CMI SMILES CACTVS 3.341 "Cc1cc(C)cc(CNC(=O)c2cc3c(C)cccc3n2Cc4cccc(c4)C(N)=N)c1" CMI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\c1cccc(c1)Cn2c3cccc(c3cc2C(=O)NCc4cc(cc(c4)C)C)C)/N" CMI SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(c1cccc(c1)Cn2c3cccc(c3cc2C(=O)NCc4cc(cc(c4)C)C)C)N" CMI InChI InChI 1.03 "InChI=1S/C27H28N4O/c1-17-10-18(2)12-21(11-17)15-30-27(32)25-14-23-19(3)6-4-9-24(23)31(25)16-20-7-5-8-22(13-20)26(28)29/h4-14H,15-16H2,1-3H3,(H3,28,29)(H,30,32)" CMI InChIKey InChI 1.03 JSQZLEYFOOSZPU-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 CMI "SYSTEMATIC NAME" ACDLabs 10.04 "1-(3-carbamimidoylbenzyl)-N-(3,5-dimethylbenzyl)-4-methyl-1H-indole-2-carboxamide" CMI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-methyl-indole-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CMI "Create component" 2002-05-16 RCSB CMI "Modify descriptor" 2011-06-04 RCSB #