data_1GK # _chem_comp.id 1GK _chem_comp.name "N-(furan-2-ylmethyl)-4-[(2-methylphenyl)carbonyl]-1H-pyrrole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-28 _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 308.331 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1GK _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 3MPT _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 1GK C1 C1 C 0 1 N N N 40.654 29.261 33.296 -3.665 -0.468 2.214 C1 1GK 1 1GK C2 C2 C 0 1 Y N N 40.008 29.840 32.083 -4.412 -0.714 0.928 C2 1GK 2 1GK C3 C3 C 0 1 Y N N 38.627 29.901 32.004 -5.382 -1.692 0.869 C3 1GK 3 1GK C4 C4 C 0 1 Y N N 38.020 30.436 30.892 -6.069 -1.919 -0.311 C4 1GK 4 1GK C5 C5 C 0 1 Y N N 38.797 30.895 29.854 -5.788 -1.166 -1.438 C5 1GK 5 1GK C6 C6 C 0 1 Y N N 40.177 30.833 29.913 -4.821 -0.185 -1.392 C6 1GK 6 1GK C7 C7 C 0 1 Y N N 40.781 30.305 31.037 -4.128 0.053 -0.203 C7 1GK 7 1GK C8 C8 C 0 1 N N N 42.263 30.240 31.138 -3.089 1.104 -0.147 C8 1GK 8 1GK O9 O9 O 0 1 N N N 42.854 29.208 30.874 -3.412 2.275 -0.099 O9 1GK 9 1GK C10 C10 C 0 1 Y N N 42.953 31.420 31.604 -1.664 0.732 -0.148 C10 1GK 10 1GK C11 C11 C 0 1 Y N N 42.319 32.562 32.019 -1.146 -0.541 -0.312 C11 1GK 11 1GK N12 N12 N 0 1 Y N N 43.265 33.467 32.396 0.192 -0.464 -0.252 N12 1GK 12 1GK C13 C13 C 0 1 Y N N 44.519 32.963 32.250 0.563 0.848 -0.050 C13 1GK 13 1GK C14 C14 C 0 1 Y N N 44.344 31.683 31.750 -0.567 1.609 0.011 C14 1GK 14 1GK C15 C15 C 0 1 N N N 45.679 33.736 32.593 1.940 1.343 0.071 C15 1GK 15 1GK O16 O16 O 0 1 N N N 45.632 34.902 32.976 2.147 2.529 0.249 O16 1GK 16 1GK N17 N17 N 0 1 N N N 46.852 33.054 32.492 2.975 0.484 -0.014 N17 1GK 17 1GK C18 C18 C 0 1 N N N 48.069 33.737 32.845 4.349 0.978 0.108 C18 1GK 18 1GK C19 C19 C 0 1 Y N N 48.853 33.969 31.643 5.311 -0.175 -0.023 C19 1GK 19 1GK C20 C20 C 0 1 Y N N 48.723 34.871 30.612 5.852 -0.622 -1.170 C20 1GK 20 1GK C21 C21 C 0 1 Y N N 49.786 34.594 29.722 6.689 -1.710 -0.831 C21 1GK 21 1GK C22 C22 C 0 1 Y N N 50.479 33.536 30.274 6.609 -1.863 0.503 C22 1GK 22 1GK O23 O23 O 0 1 Y N N 49.917 33.141 31.454 5.777 -0.927 0.988 O23 1GK 23 1GK H1 H1 H 0 1 N N N 40.833 30.058 34.032 -2.818 -1.151 2.278 H1 1GK 24 1GK H1A H1A H 0 1 N N N 39.993 28.499 33.735 -3.305 0.561 2.234 H1A 1GK 25 1GK H1B H1B H 0 1 N N N 41.612 28.799 33.016 -4.332 -0.636 3.060 H1B 1GK 26 1GK H3 H3 H 0 1 N N N 38.024 29.527 32.819 -5.606 -2.283 1.745 H3 1GK 27 1GK H4 H4 H 0 1 N N N 36.943 30.495 30.834 -6.828 -2.686 -0.352 H4 1GK 28 1GK H5 H5 H 0 1 N N N 38.321 31.311 28.978 -6.328 -1.349 -2.355 H5 1GK 29 1GK H6 H6 H 0 1 N N N 40.776 31.193 29.090 -4.602 0.401 -2.273 H6 1GK 30 1GK H11 H11 H 0 1 N N N 41.251 32.718 32.043 -1.721 -1.443 -0.461 H11 1GK 31 1GK H14 H14 H 0 1 N N N 45.139 30.993 31.509 -0.614 2.678 0.157 H14 1GK 32 1GK HN17 HN17 H 0 0 N N N 46.868 32.104 32.181 2.810 -0.461 -0.156 HN17 1GK 33 1GK H18 H18 H 0 1 N N N 47.827 34.700 33.318 4.545 1.705 -0.681 H18 1GK 34 1GK H18A H18A H 0 0 N N N 48.647 33.120 33.548 4.480 1.452 1.080 H18A 1GK 35 1GK H20 H20 H 0 1 N N N 47.965 35.633 30.505 5.681 -0.226 -2.160 H20 1GK 36 1GK H21 H21 H 0 1 N N N 50.010 35.106 28.798 7.279 -2.304 -1.513 H21 1GK 37 1GK H22 H22 H 0 1 N N N 51.352 33.080 29.831 7.128 -2.609 1.085 H22 1GK 38 1GK HN12 HN12 H 0 0 N N N 43.063 34.385 32.737 0.803 -1.213 -0.337 HN12 1GK 39 # 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 1GK C2 C1 SING N N 1 1GK C1 H1 SING N N 2 1GK C1 H1A SING N N 3 1GK C1 H1B SING N N 4 1GK C7 C2 DOUB Y N 5 1GK C3 C2 SING Y N 6 1GK C4 C3 DOUB Y N 7 1GK C3 H3 SING N N 8 1GK C5 C4 SING Y N 9 1GK C4 H4 SING N N 10 1GK C5 C6 DOUB Y N 11 1GK C5 H5 SING N N 12 1GK C6 C7 SING Y N 13 1GK C6 H6 SING N N 14 1GK C7 C8 SING N N 15 1GK O9 C8 DOUB N N 16 1GK C8 C10 SING N N 17 1GK C10 C14 SING Y N 18 1GK C10 C11 DOUB Y N 19 1GK C11 N12 SING Y N 20 1GK C11 H11 SING N N 21 1GK C13 N12 SING Y N 22 1GK C14 C13 DOUB Y N 23 1GK C13 C15 SING N N 24 1GK C14 H14 SING N N 25 1GK N17 C15 SING N N 26 1GK C15 O16 DOUB N N 27 1GK N17 C18 SING N N 28 1GK N17 HN17 SING N N 29 1GK C19 C18 SING N N 30 1GK C18 H18 SING N N 31 1GK C18 H18A SING N N 32 1GK C20 C19 DOUB Y N 33 1GK O23 C19 SING Y N 34 1GK C21 C20 SING Y N 35 1GK C20 H20 SING N N 36 1GK C21 C22 DOUB Y N 37 1GK C21 H21 SING N N 38 1GK C22 O23 SING Y N 39 1GK C22 H22 SING N N 40 1GK N12 HN12 SING N N 41 # 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 1GK SMILES ACDLabs 12.01 "O=C(NCc1occc1)c3cc(C(=O)c2ccccc2C)cn3" 1GK SMILES_CANONICAL CACTVS 3.370 "Cc1ccccc1C(=O)c2c[nH]c(c2)C(=O)NCc3occc3" 1GK SMILES CACTVS 3.370 "Cc1ccccc1C(=O)c2c[nH]c(c2)C(=O)NCc3occc3" 1GK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccccc1C(=O)c2cc([nH]c2)C(=O)NCc3ccco3" 1GK SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccccc1C(=O)c2cc([nH]c2)C(=O)NCc3ccco3" 1GK InChI InChI 1.03 "InChI=1S/C18H16N2O3/c1-12-5-2-3-7-15(12)17(21)13-9-16(19-10-13)18(22)20-11-14-6-4-8-23-14/h2-10,19H,11H2,1H3,(H,20,22)" 1GK InChIKey InChI 1.03 UTEGJWUIPAWNBB-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 1GK "SYSTEMATIC NAME" ACDLabs 12.01 "N-(furan-2-ylmethyl)-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide" 1GK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-(furan-2-ylmethyl)-4-(2-methylphenyl)carbonyl-1H-pyrrole-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 1GK "Create component" 2010-04-28 RCSB 1GK "Modify aromatic_flag" 2011-06-04 RCSB 1GK "Modify descriptor" 2011-06-04 RCSB #