data_FGY # _chem_comp.id FGY _chem_comp.name "N-(2,2-dimethylpropyl)-N~2~-[4-(hydroxycarbamoyl)benzene-1-carbonyl]-L-asparaginyl-N-benzyl-L-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H35 N5 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-30 _chem_comp.pdbx_modified_date 2018-11-02 _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 525.597 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FGY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 FGY C15 C1 C 0 1 N N N ? ? ? 4.155 -0.780 -0.723 C15 FGY 1 FGY C17 C2 C 0 1 N N N ? ? ? 6.536 -0.354 -0.431 C17 FGY 2 FGY C20 C3 C 0 1 Y N N ? ? ? 9.471 -2.375 0.818 C20 FGY 3 FGY C21 C4 C 0 1 Y N N ? ? ? 9.739 -1.755 2.024 C21 FGY 4 FGY C22 C5 C 0 1 Y N N ? ? ? 8.967 -0.686 2.439 C22 FGY 5 FGY C28 C6 C 0 1 N N N ? ? ? -0.452 1.630 -0.609 C28 FGY 6 FGY C02 C7 C 0 1 N N N ? ? ? -8.060 -1.318 1.088 C02 FGY 7 FGY C05 C8 C 0 1 Y N N ? ? ? -6.763 -1.209 0.383 C05 FGY 8 FGY C06 C9 C 0 1 Y N N ? ? ? -6.729 -1.165 -1.011 C06 FGY 9 FGY C07 C10 C 0 1 Y N N ? ? ? -5.521 -1.063 -1.668 C07 FGY 10 FGY C08 C11 C 0 1 Y N N ? ? ? -4.333 -1.004 -0.938 C08 FGY 11 FGY C09 C12 C 0 1 N N N ? ? ? -3.036 -0.894 -1.644 C09 FGY 12 FGY C11 C13 C 0 1 N N S ? ? ? -0.614 -0.624 -1.630 C11 FGY 13 FGY C12 C14 C 0 1 N N N ? ? ? 0.515 -1.118 -0.764 C12 FGY 14 FGY C14 C15 C 0 1 N N S ? ? ? 2.886 -1.505 -0.356 C14 FGY 15 FGY C18 C16 C 0 1 Y N N ? ? ? 7.666 -0.849 0.435 C18 FGY 16 FGY C19 C17 C 0 1 Y N N ? ? ? 8.434 -1.921 0.023 C19 FGY 17 FGY C23 C18 C 0 1 Y N N ? ? ? 7.927 -0.236 1.647 C23 FGY 18 FGY C25 C19 C 0 1 N N N ? ? ? 3.077 -3.008 -0.575 C25 FGY 19 FGY C27 C20 C 0 1 N N N ? ? ? -0.428 0.869 -1.909 C27 FGY 20 FGY C30 C21 C 0 1 N N N ? ? ? -0.214 3.691 0.668 C30 FGY 21 FGY C31 C22 C 0 1 N N N ? ? ? 0.112 5.163 0.404 C31 FGY 22 FGY C32 C23 C 0 1 N N N ? ? ? -0.927 5.753 -0.551 C32 FGY 23 FGY C33 C24 C 0 1 N N N ? ? ? 0.088 5.935 1.725 C33 FGY 24 FGY C34 C25 C 0 1 N N N ? ? ? 1.503 5.271 -0.225 C34 FGY 25 FGY C37 C26 C 0 1 Y N N ? ? ? -4.367 -1.048 0.456 C37 FGY 26 FGY C38 C27 C 0 1 Y N N ? ? ? -5.575 -1.144 1.113 C38 FGY 27 FGY N03 N1 N 0 1 N N N ? ? ? -8.093 -1.361 2.435 N03 FGY 28 FGY N10 N2 N 0 1 N N N ? ? ? -1.889 -0.836 -0.939 N10 FGY 29 FGY N13 N3 N 0 1 N N N ? ? ? 1.788 -1.025 -1.198 N13 FGY 30 FGY N16 N4 N 0 1 N N N ? ? ? 5.303 -1.060 -0.075 N16 FGY 31 FGY N29 N5 N 0 1 N N N ? ? ? -0.191 2.952 -0.596 N29 FGY 32 FGY O01 O1 O 0 1 N N N ? ? ? -9.095 -1.370 0.453 O01 FGY 33 FGY O04 O2 O 0 1 N N N ? ? ? -9.334 -1.465 3.110 O04 FGY 34 FGY O24 O3 O 0 1 N N N ? ? ? 4.144 0.053 -1.604 O24 FGY 35 FGY O26 O4 O 0 1 N N N ? ? ? 0.279 -1.600 0.323 O26 FGY 36 FGY O35 O5 O 0 1 N N N ? ? ? -0.705 1.052 0.427 O35 FGY 37 FGY O36 O6 O 0 1 N N N ? ? ? -3.006 -0.855 -2.858 O36 FGY 38 FGY H1 H1 H 0 1 N N N ? ? ? 6.400 0.716 -0.275 H1 FGY 39 FGY H2 H2 H 0 1 N N N ? ? ? 6.773 -0.542 -1.478 H2 FGY 40 FGY H3 H3 H 0 1 N N N ? ? ? 10.074 -3.210 0.494 H3 FGY 41 FGY H4 H4 H 0 1 N N N ? ? ? 10.551 -2.107 2.643 H4 FGY 42 FGY H5 H5 H 0 1 N N N ? ? ? 9.176 -0.203 3.382 H5 FGY 43 FGY H6 H6 H 0 1 N N N ? ? ? -7.648 -1.212 -1.576 H6 FGY 44 FGY H7 H7 H 0 1 N N N ? ? ? -5.495 -1.030 -2.747 H7 FGY 45 FGY H8 H8 H 0 1 N N N ? ? ? -0.617 -1.172 -2.572 H8 FGY 46 FGY H9 H9 H 0 1 N N N ? ? ? 2.650 -1.318 0.691 H9 FGY 47 FGY H10 H10 H 0 1 N N N ? ? ? 8.231 -2.399 -0.924 H10 FGY 48 FGY H11 H11 H 0 1 N N N ? ? ? 7.326 0.602 1.969 H11 FGY 49 FGY H12 H12 H 0 1 N N N ? ? ? 3.894 -3.365 0.052 H12 FGY 50 FGY H13 H13 H 0 1 N N N ? ? ? 2.159 -3.533 -0.310 H13 FGY 51 FGY H14 H14 H 0 1 N N N ? ? ? 3.313 -3.195 -1.622 H14 FGY 52 FGY H15 H15 H 0 1 N N N ? ? ? -1.234 1.222 -2.552 H15 FGY 53 FGY H16 H16 H 0 1 N N N ? ? ? 0.529 1.029 -2.406 H16 FGY 54 FGY H17 H17 H 0 1 N N N ? ? ? 0.526 3.271 1.349 H17 FGY 55 FGY H18 H18 H 0 1 N N N ? ? ? -1.205 3.614 1.116 H18 FGY 56 FGY H19 H19 H 0 1 N N N ? ? ? -1.918 5.675 -0.103 H19 FGY 57 FGY H20 H20 H 0 1 N N N ? ? ? -0.694 6.801 -0.739 H20 FGY 58 FGY H21 H21 H 0 1 N N N ? ? ? -0.910 5.202 -1.492 H21 FGY 59 FGY H22 H22 H 0 1 N N N ? ? ? -0.902 5.858 2.173 H22 FGY 60 FGY H23 H23 H 0 1 N N N ? ? ? 0.829 5.515 2.405 H23 FGY 61 FGY H24 H24 H 0 1 N N N ? ? ? 0.321 6.983 1.537 H24 FGY 62 FGY H25 H25 H 0 1 N N N ? ? ? 1.736 6.319 -0.412 H25 FGY 63 FGY H26 H26 H 0 1 N N N ? ? ? 2.243 4.851 0.456 H26 FGY 64 FGY H27 H27 H 0 1 N N N ? ? ? 1.520 4.721 -1.165 H27 FGY 65 FGY H28 H28 H 0 1 N N N ? ? ? -3.448 -1.002 1.021 H28 FGY 66 FGY H29 H29 H 0 1 N N N ? ? ? -5.602 -1.178 2.192 H29 FGY 67 FGY H30 H30 H 0 1 N N N ? ? ? -7.267 -1.320 2.942 H30 FGY 68 FGY H31 H31 H 0 1 N N N ? ? ? -1.906 -0.935 0.026 H31 FGY 69 FGY H32 H32 H 0 1 N N N ? ? ? 1.977 -0.639 -2.068 H32 FGY 70 FGY H33 H33 H 0 1 N N N ? ? ? 5.312 -1.729 0.628 H33 FGY 71 FGY H34 H34 H 0 1 N N N ? ? ? 0.011 3.414 -1.425 H34 FGY 72 FGY H35 H35 H 0 1 N N N ? ? ? -9.257 -1.488 4.073 H35 FGY 73 # # 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 FGY C25 C14 SING N N 1 FGY O24 C15 DOUB N N 2 FGY C15 C14 SING N N 3 FGY C15 N16 SING N N 4 FGY C14 N13 SING N N 5 FGY C33 C31 SING N N 6 FGY C17 N16 SING N N 7 FGY C17 C18 SING N N 8 FGY N13 C12 SING N N 9 FGY C18 C19 DOUB Y N 10 FGY C18 C23 SING Y N 11 FGY O36 C09 DOUB N N 12 FGY C31 C32 SING N N 13 FGY C31 C30 SING N N 14 FGY C31 C34 SING N N 15 FGY C19 C20 SING Y N 16 FGY N29 C30 SING N N 17 FGY N29 C28 SING N N 18 FGY C12 C11 SING N N 19 FGY C12 O26 DOUB N N 20 FGY C11 C27 SING N N 21 FGY C11 N10 SING N N 22 FGY C23 C22 DOUB Y N 23 FGY C27 C28 SING N N 24 FGY C09 N10 SING N N 25 FGY C09 C08 SING N N 26 FGY C20 C21 DOUB Y N 27 FGY C28 O35 DOUB N N 28 FGY C22 C21 SING Y N 29 FGY C37 C08 DOUB Y N 30 FGY C37 C38 SING Y N 31 FGY C08 C07 SING Y N 32 FGY C38 C05 DOUB Y N 33 FGY C07 C06 DOUB Y N 34 FGY C05 C06 SING Y N 35 FGY C05 C02 SING N N 36 FGY N03 C02 SING N N 37 FGY N03 O04 SING N N 38 FGY C02 O01 DOUB N N 39 FGY C17 H1 SING N N 40 FGY C17 H2 SING N N 41 FGY C20 H3 SING N N 42 FGY C21 H4 SING N N 43 FGY C22 H5 SING N N 44 FGY C06 H6 SING N N 45 FGY C07 H7 SING N N 46 FGY C11 H8 SING N N 47 FGY C14 H9 SING N N 48 FGY C19 H10 SING N N 49 FGY C23 H11 SING N N 50 FGY C25 H12 SING N N 51 FGY C25 H13 SING N N 52 FGY C25 H14 SING N N 53 FGY C27 H15 SING N N 54 FGY C27 H16 SING N N 55 FGY C30 H17 SING N N 56 FGY C30 H18 SING N N 57 FGY C32 H19 SING N N 58 FGY C32 H20 SING N N 59 FGY C32 H21 SING N N 60 FGY C33 H22 SING N N 61 FGY C33 H23 SING N N 62 FGY C33 H24 SING N N 63 FGY C34 H25 SING N N 64 FGY C34 H26 SING N N 65 FGY C34 H27 SING N N 66 FGY C37 H28 SING N N 67 FGY C38 H29 SING N N 68 FGY N03 H30 SING N N 69 FGY N10 H31 SING N N 70 FGY N13 H32 SING N N 71 FGY N16 H33 SING N N 72 FGY N29 H34 SING N N 73 FGY O04 H35 SING N N 74 # # 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 FGY SMILES ACDLabs 12.01 "C(C(NC(C(CC(=O)NCC(C)(C)C)NC(c1ccc(C(=O)NO)cc1)=O)=O)C)(NCc2ccccc2)=O" FGY InChI InChI 1.03 "InChI=1S/C27H35N5O6/c1-17(23(34)28-15-18-8-6-5-7-9-18)30-26(37)21(14-22(33)29-16-27(2,3)4)31-24(35)19-10-12-20(13-11-19)25(36)32-38/h5-13,17,21,38H,14-16H2,1-4H3,(H,28,34)(H,29,33)(H,30,37)(H,31,35)(H,32,36)/t17-,21-/m0/s1" FGY InChIKey InChI 1.03 CMINWSPSBRREEO-UWJYYQICSA-N FGY SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(cc1)C(=O)NO)C(=O)NCc2ccccc2" FGY SMILES CACTVS 3.385 "C[CH](NC(=O)[CH](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(cc1)C(=O)NO)C(=O)NCc2ccccc2" FGY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](C(=O)NCc1ccccc1)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c2ccc(cc2)C(=O)NO" FGY SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(=O)NCc1ccccc1)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)c2ccc(cc2)C(=O)NO" # # 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 FGY "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2,2-dimethylpropyl)-N~2~-[4-(hydroxycarbamoyl)benzene-1-carbonyl]-L-asparaginyl-N-benzyl-L-alaninamide" FGY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}1-[(2~{S})-4-(2,2-dimethylpropylamino)-1,4-bis(oxidanylidene)-1-[[(2~{S})-1-oxidanylidene-1-[(phenylmethyl)amino]propan-2-yl]amino]butan-2-yl]-~{N}4-oxidanyl-benzene-1,4-dicarboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FGY "Create component" 2018-03-30 RCSB FGY "Initial release" 2018-11-07 RCSB ##