data_G11 # _chem_comp.id G11 _chem_comp.name "6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-18 _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 349.426 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G11 _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 3IPH _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 G11 C1 C1 C 0 1 Y N N 40.739 31.224 32.562 -1.229 0.791 0.268 C1 G11 1 G11 C2 C2 C 0 1 Y N N 41.972 32.037 32.513 0.178 0.343 0.395 C2 G11 2 G11 C3 C3 C 0 1 Y N N 40.602 30.375 33.656 -2.242 -0.141 0.060 C3 G11 3 G11 C4 C4 C 0 1 Y N N 39.739 31.289 31.601 -1.542 2.148 0.363 C4 G11 4 G11 C5 C5 C 0 1 Y N N 42.080 33.191 33.262 0.488 -0.721 1.243 C5 G11 5 G11 N6 N6 N 0 1 Y N N 43.027 31.621 31.765 1.126 0.956 -0.303 N6 G11 6 G11 C7 C7 C 0 1 Y N N 39.500 29.537 33.849 -3.562 0.288 -0.058 C7 G11 7 G11 C8 C8 C 0 1 Y N N 38.631 30.463 31.776 -2.853 2.567 0.251 C8 G11 8 G11 C9 C9 C 0 1 N N N 39.833 32.206 30.386 -0.446 3.157 0.588 C9 G11 9 G11 C10 C10 C 0 1 Y N N 44.148 32.357 31.736 2.388 0.593 -0.224 C10 G11 10 G11 C11 C11 C 0 1 Y N N 43.238 33.953 33.241 1.801 -1.133 1.355 C11 G11 11 G11 C12 C12 C 0 1 N N N 39.509 28.677 35.081 -4.644 -0.695 -0.279 C12 G11 12 G11 C13 C13 C 0 1 Y N N 38.507 29.598 32.875 -3.861 1.650 0.032 C13 G11 13 G11 C14 C14 C 0 1 Y N N 44.315 33.533 32.473 2.776 -0.460 0.606 C14 G11 14 G11 N15 N15 N 0 1 N N N 38.613 27.640 35.197 -5.921 -0.278 -0.393 N15 G11 15 G11 O16 O16 O 0 1 N N N 40.321 28.923 35.989 -4.382 -1.880 -0.357 O16 G11 16 G11 C17 C17 C 0 1 N N N 45.542 34.358 32.433 4.195 -0.863 0.691 C17 G11 17 G11 C18 C18 C 0 1 N N N 38.600 26.711 36.287 -6.993 -1.253 -0.612 C18 G11 18 G11 N19 N19 N 0 1 N N N 46.454 33.938 31.510 5.125 -0.212 -0.036 N19 G11 19 G11 O20 O20 O 0 1 N N N 45.699 35.380 33.097 4.524 -1.781 1.417 O20 G11 20 G11 C21 C21 C 0 1 N N N 38.278 27.479 37.520 -8.280 -1.080 0.197 C21 G11 21 G11 C22 C22 C 0 1 N N N 37.212 26.686 36.816 -8.267 -0.758 -1.298 C22 G11 22 G11 C23 C23 C 0 1 N N N 47.735 34.576 31.227 6.532 -0.612 0.048 C23 G11 23 G11 C24 C24 C 0 1 N N N 48.806 33.697 31.843 7.371 0.280 -0.869 C24 G11 24 G11 C25 C25 C 0 1 N N N 49.022 33.982 33.277 8.088 -0.390 -2.043 C25 G11 25 G11 C26 C26 C 0 1 N N N 50.052 34.363 32.275 8.889 0.098 -0.835 C26 G11 26 G11 H3 H3 H 0 1 N N N 41.389 30.363 34.395 -2.005 -1.192 -0.009 H3 G11 27 G11 H5 H5 H 0 1 N N N 41.248 33.506 33.875 -0.290 -1.217 1.804 H5 G11 28 G11 H8 H8 H 0 1 N N N 37.840 30.489 31.041 -3.090 3.618 0.325 H8 G11 29 G11 H9 H9 H 0 1 N N N 40.327 31.672 29.561 0.001 3.428 -0.369 H9 G11 30 G11 H9A H9A H 0 1 N N N 38.822 32.507 30.075 -0.864 4.048 1.058 H9A G11 31 G11 H9B H9B H 0 1 N N N 40.418 33.100 30.646 0.316 2.727 1.237 H9B G11 32 G11 H10 H10 H 0 1 N N N 44.963 32.024 31.111 3.132 1.116 -0.808 H10 G11 33 G11 H11 H11 H 0 1 N N N 43.301 34.865 33.817 2.069 -1.953 2.004 H11 G11 34 G11 H13 H13 H 0 1 N N N 37.631 28.973 32.966 -4.885 1.984 -0.054 H13 G11 35 G11 HN15 HN15 H 0 0 N N N 37.929 27.528 34.476 -6.130 0.667 -0.331 HN15 G11 36 G11 H18 H18 H 0 1 N N N 39.350 25.956 36.008 -6.667 -2.270 -0.828 H18 G11 37 G11 HN19 HN19 H 0 0 N N N 46.224 33.121 30.981 4.862 0.520 -0.615 HN19 G11 38 G11 H21 H21 H 0 1 N N N 38.677 27.407 38.542 -8.801 -1.984 0.513 H21 G11 39 G11 H21A H21A H 0 0 N N N 38.352 28.553 37.744 -8.329 -0.242 0.892 H21A G11 40 G11 H22 H22 H 0 1 N N N 36.260 26.999 36.362 -8.308 0.292 -1.588 H22 G11 41 G11 H22A H22A H 0 0 N N N 36.586 25.851 37.162 -8.780 -1.451 -1.967 H22A G11 42 G11 H23 H23 H 0 1 N N N 47.888 34.663 30.141 6.879 -0.505 1.076 H23 G11 43 G11 H23A H23A H 0 0 N N N 47.767 35.584 31.667 6.633 -1.651 -0.264 H23A G11 44 G11 H24 H24 H 0 1 N N N 48.601 32.812 31.223 6.988 1.289 -1.023 H24 G11 45 G11 H25 H25 H 0 1 N N N 48.445 34.593 33.987 7.962 -1.466 -2.162 H25 G11 46 G11 H25A H25A H 0 0 N N N 49.074 33.310 34.147 8.176 0.178 -2.969 H25A G11 47 G11 H26 H26 H 0 1 N N N 51.105 34.061 32.172 9.506 0.987 -0.966 H26 G11 48 G11 H26A H26A H 0 0 N N N 50.475 35.344 32.012 9.291 -0.657 -0.159 H26A G11 49 # 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 G11 C4 C1 DOUB Y N 1 G11 C2 C1 SING Y N 2 G11 C1 C3 SING Y N 3 G11 N6 C2 DOUB Y N 4 G11 C2 C5 SING Y N 5 G11 C3 C7 DOUB Y N 6 G11 C3 H3 SING N N 7 G11 C9 C4 SING N N 8 G11 C4 C8 SING Y N 9 G11 C11 C5 DOUB Y N 10 G11 C5 H5 SING N N 11 G11 C10 N6 SING Y N 12 G11 C13 C7 SING Y N 13 G11 C7 C12 SING N N 14 G11 C8 C13 DOUB Y N 15 G11 C8 H8 SING N N 16 G11 C9 H9 SING N N 17 G11 C9 H9A SING N N 18 G11 C9 H9B SING N N 19 G11 C10 C14 DOUB Y N 20 G11 C10 H10 SING N N 21 G11 C14 C11 SING Y N 22 G11 C11 H11 SING N N 23 G11 C12 N15 SING N N 24 G11 C12 O16 DOUB N N 25 G11 C13 H13 SING N N 26 G11 C17 C14 SING N N 27 G11 N15 C18 SING N N 28 G11 N15 HN15 SING N N 29 G11 N19 C17 SING N N 30 G11 C17 O20 DOUB N N 31 G11 C18 C22 SING N N 32 G11 C18 C21 SING N N 33 G11 C18 H18 SING N N 34 G11 C23 N19 SING N N 35 G11 N19 HN19 SING N N 36 G11 C22 C21 SING N N 37 G11 C21 H21 SING N N 38 G11 C21 H21A SING N N 39 G11 C22 H22 SING N N 40 G11 C22 H22A SING N N 41 G11 C23 C24 SING N N 42 G11 C23 H23 SING N N 43 G11 C23 H23A SING N N 44 G11 C24 C26 SING N N 45 G11 C24 C25 SING N N 46 G11 C24 H24 SING N N 47 G11 C26 C25 SING N N 48 G11 C25 H25 SING N N 49 G11 C25 H25A SING N N 50 G11 C26 H26 SING N N 51 G11 C26 H26A SING N N 52 # 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 G11 SMILES ACDLabs 11.02 "O=C(NC1CC1)c2cc(c(cc2)C)c3ncc(cc3)C(=O)NCC4CC4" G11 SMILES_CANONICAL CACTVS 3.352 "Cc1ccc(cc1c2ccc(cn2)C(=O)NCC3CC3)C(=O)NC4CC4" G11 SMILES CACTVS 3.352 "Cc1ccc(cc1c2ccc(cn2)C(=O)NCC3CC3)C(=O)NC4CC4" G11 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1c2ccc(cn2)C(=O)NCC3CC3)C(=O)NC4CC4" G11 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1c2ccc(cn2)C(=O)NCC3CC3)C(=O)NC4CC4" G11 InChI InChI 1.03 "InChI=1S/C21H23N3O2/c1-13-2-5-15(21(26)24-17-7-8-17)10-18(13)19-9-6-16(12-22-19)20(25)23-11-14-3-4-14/h2,5-6,9-10,12,14,17H,3-4,7-8,11H2,1H3,(H,23,25)(H,24,26)" G11 InChIKey InChI 1.03 WIXHEGLMUQGJCC-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 G11 "SYSTEMATIC NAME" ACDLabs 11.02 "6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide" G11 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "6-[5-(cyclopropylcarbamoyl)-2-methyl-phenyl]-N-(cyclopropylmethyl)pyridine-3-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 G11 "Create component" 2009-08-18 RCSB G11 "Modify aromatic_flag" 2011-06-04 RCSB G11 "Modify descriptor" 2011-06-04 RCSB #