data_LG7 # _chem_comp.id LG7 _chem_comp.name "4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H13 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-09-28 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 307.303 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LG7 _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 2IHQ _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 LG7 C13 C13 C 0 1 Y N N 27.812 4.260 3.914 5.664 2.917 3.096 C13 LG7 1 LG7 C18 C18 C 0 1 Y N N 22.585 4.404 4.498 3.422 6.677 5.635 C18 LG7 2 LG7 C17 C17 C 0 1 Y N N 23.513 5.364 4.252 4.742 6.240 5.516 C17 LG7 3 LG7 C16 C16 C 0 1 Y N N 24.911 4.891 4.149 5.060 5.133 4.712 C16 LG7 4 LG7 C15 C15 C 0 1 Y N N 25.995 5.894 3.881 6.383 4.679 4.581 C15 LG7 5 LG7 C19 C19 C 0 1 Y N N 22.945 3.026 4.663 2.405 6.016 4.953 C19 LG7 6 LG7 C20 C20 C 0 1 Y N N 24.309 2.521 4.571 2.703 4.915 4.149 C20 LG7 7 LG7 C21 C21 C 0 1 Y N N 25.324 3.543 4.302 4.026 4.461 4.018 C21 LG7 8 LG7 C22 C22 C 0 1 N N N 25.574 7.280 3.802 7.482 5.311 5.254 C22 LG7 9 LG7 C12 C12 C 0 1 Y N N 26.761 3.249 4.173 4.338 3.350 3.210 C12 LG7 10 LG7 O1 O1 O 0 1 N N N 30.252 0.944 3.243 0.086 3.417 1.141 O1 LG7 11 LG7 C2 C2 C 0 1 N N R 29.947 -0.083 4.142 0.490 2.272 0.400 C2 LG7 12 LG7 C3 C3 C 0 1 N N N 29.544 -1.382 3.236 -0.315 1.043 0.860 C3 LG7 13 LG7 C4 C4 C 0 1 N N N 27.921 -1.376 3.124 0.408 0.577 2.130 C4 LG7 14 LG7 N5 N5 N 0 1 N N N 27.815 -0.005 3.787 1.732 1.151 1.992 N5 LG7 15 LG7 C6 C6 C 0 1 N N S 28.565 0.221 4.924 1.907 1.869 0.763 C6 LG7 16 LG7 C7 C7 C 0 1 N N N 28.250 1.659 5.279 2.917 2.916 1.185 C7 LG7 17 LG7 O8 O8 O 0 1 N N N 28.820 2.262 6.343 3.285 3.795 0.417 O8 LG7 18 LG7 N9 N9 N 0 1 N N N 27.346 2.040 4.295 3.334 2.631 2.486 N9 LG7 19 LG7 C10 C10 C 0 1 N N N 27.100 1.035 3.415 2.563 1.589 3.021 C10 LG7 20 LG7 O11 O11 O 0 1 N N N 26.365 1.045 2.439 2.501 1.191 4.178 O11 LG7 21 LG7 C14 C14 C 0 1 Y N N 27.419 5.575 3.751 6.681 3.578 3.778 C14 LG7 22 LG7 N23 N23 N 0 1 N N N 25.228 8.421 3.739 8.367 5.820 5.795 N23 LG7 23 LG7 H13 H13 H 0 1 N N N 28.853 3.978 3.854 5.911 2.060 2.474 H13 LG7 24 LG7 H18 H18 H 0 1 N N N 21.545 4.687 4.572 3.189 7.535 6.259 H18 LG7 25 LG7 H17 H17 H 0 1 N N N 23.248 6.405 4.139 5.504 6.786 6.067 H17 LG7 26 LG7 H19 H19 H 0 1 N N N 22.156 2.318 4.868 1.378 6.357 5.046 H19 LG7 27 LG7 H20 H20 H 0 1 N N N 24.553 1.476 4.692 1.880 4.427 3.633 H20 LG7 28 LG7 HO1 HO1 H 0 1 N N N 30.321 1.767 3.713 -0.167 3.103 2.024 HO1 LG7 29 LG7 H2 H2 H 0 1 N N N 30.797 -0.206 4.829 0.366 2.489 -0.664 H2 LG7 30 LG7 H31 1H3 H 0 1 N N N 29.894 -2.309 3.713 -0.257 0.257 0.098 H31 LG7 31 LG7 H32 2H3 H 0 1 N N N 30.012 -1.334 2.242 -1.368 1.264 1.059 H32 LG7 32 LG7 H41 1H4 H 0 1 N N N 27.515 -1.443 2.104 -0.061 0.969 3.038 H41 LG7 33 LG7 H42 2H4 H 0 1 N N N 27.357 -2.217 3.552 0.481 -0.511 2.196 H42 LG7 34 LG7 H6 H6 H 0 1 N N N 28.473 -0.313 5.881 2.348 1.181 0.033 H6 LG7 35 LG7 H14 H14 H 0 1 N N N 28.142 6.347 3.534 7.703 3.222 3.673 H14 LG7 36 # 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 LG7 C13 C14 SING Y N 1 LG7 C13 C12 DOUB Y N 2 LG7 C13 H13 SING N N 3 LG7 C18 C17 SING Y N 4 LG7 C18 C19 DOUB Y N 5 LG7 C18 H18 SING N N 6 LG7 C17 C16 DOUB Y N 7 LG7 C17 H17 SING N N 8 LG7 C16 C15 SING Y N 9 LG7 C16 C21 SING Y N 10 LG7 C15 C14 DOUB Y N 11 LG7 C15 C22 SING N N 12 LG7 C19 C20 SING Y N 13 LG7 C19 H19 SING N N 14 LG7 C20 C21 DOUB Y N 15 LG7 C20 H20 SING N N 16 LG7 C21 C12 SING Y N 17 LG7 C22 N23 TRIP N N 18 LG7 C12 N9 SING N N 19 LG7 O1 C2 SING N N 20 LG7 O1 HO1 SING N N 21 LG7 C2 C3 SING N N 22 LG7 C2 C6 SING N N 23 LG7 C2 H2 SING N N 24 LG7 C3 C4 SING N N 25 LG7 C3 H31 SING N N 26 LG7 C3 H32 SING N N 27 LG7 C4 N5 SING N N 28 LG7 C4 H41 SING N N 29 LG7 C4 H42 SING N N 30 LG7 N5 C10 SING N N 31 LG7 N5 C6 SING N N 32 LG7 C6 C7 SING N N 33 LG7 C6 H6 SING N N 34 LG7 C7 N9 SING N N 35 LG7 C7 O8 DOUB N N 36 LG7 N9 C10 SING N N 37 LG7 C10 O11 DOUB N N 38 LG7 C14 H14 SING N N 39 # 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 LG7 SMILES ACDLabs 10.04 "N#Cc1c4c(c(cc1)N2C(=O)C3N(C2=O)CCC3O)cccc4" LG7 SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1CCN2[C@@H]1C(=O)N(C2=O)c3ccc(C#N)c4ccccc34" LG7 SMILES CACTVS 3.341 "O[CH]1CCN2[CH]1C(=O)N(C2=O)c3ccc(C#N)c4ccccc34" LG7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(ccc2N3C(=O)[C@@H]4[C@@H](CCN4C3=O)O)C#N" LG7 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(ccc2N3C(=O)C4C(CCN4C3=O)O)C#N" LG7 InChI InChI 1.03 "InChI=1S/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14-15,21H,7-8H2/t14-,15+/m1/s1" LG7 InChIKey InChI 1.03 NHBIWLQQJPSMNP-CABCVRRESA-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 LG7 "SYSTEMATIC NAME" ACDLabs 10.04 "4-[(7R,7aS)-7-hydroxy-1,3-dioxotetrahydro-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl]naphthalene-1-carbonitrile" LG7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(7R,7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]naphthalene-1-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LG7 "Create component" 2006-09-28 RCSB LG7 "Modify descriptor" 2011-06-04 RCSB #