data_4YU # _chem_comp.id 4YU _chem_comp.name "methyl (2E)-4-{[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]amino}but-2-enoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-26 _chem_comp.pdbx_modified_date 2015-09-25 _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 316.352 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4YU _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 5C91 _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 4YU O3 O1 O 0 1 N N N -36.988 3.434 -4.493 -3.009 -3.525 -0.499 O3 4YU 1 4YU C4 C1 C 0 1 N N N -36.106 9.852 -4.228 2.352 1.061 -1.239 C4 4YU 2 4YU C5 C2 C 0 1 N N N -35.521 8.553 -6.243 -0.077 1.234 -1.147 C5 4YU 3 4YU C6 C3 C 0 1 Y N N -35.046 7.305 -6.937 -1.346 1.193 -0.408 C6 4YU 4 4YU N1 N1 N 0 1 Y N N -33.983 5.953 -8.393 -3.121 1.821 0.776 N1 4YU 5 4YU C7 C4 C 0 1 Y N N -34.154 7.257 -8.117 -1.970 2.243 0.200 C7 4YU 6 4YU C8 C5 C 0 1 N N N -33.566 8.434 -8.851 -1.456 3.659 0.227 C8 4YU 7 4YU C9 C6 C 0 1 N N N -33.156 5.431 -9.518 -4.049 2.679 1.516 C9 4YU 8 4YU C10 C7 C 0 1 Y N N -34.671 5.192 -7.509 -3.293 0.466 0.570 C10 4YU 9 4YU C11 C8 C 0 1 Y N N -34.797 3.808 -7.395 -4.285 -0.434 0.945 C11 4YU 10 4YU C12 C9 C 0 1 Y N N -35.570 3.249 -6.380 -4.184 -1.760 0.586 C12 4YU 11 4YU C13 C10 C 0 1 Y N N -36.234 4.057 -5.460 -3.095 -2.213 -0.152 C13 4YU 12 4YU C14 C11 C 0 1 N N N -37.480 4.067 -3.309 -4.072 -4.379 -0.072 C14 4YU 13 4YU C15 C12 C 0 1 Y N N -36.120 5.449 -5.568 -2.109 -1.329 -0.549 C15 4YU 14 4YU O1 O2 O 0 1 N N N -36.111 10.469 -0.550 5.602 0.231 1.372 O1 4YU 15 4YU C1 C13 C 0 1 N N N -37.234 10.514 -1.036 5.467 -0.450 0.374 C1 4YU 16 4YU O O3 O 0 1 N N N -38.387 10.103 -0.236 6.339 -1.445 0.115 O 4YU 17 4YU C C14 C 0 1 N N N -38.364 8.942 0.593 7.414 -1.646 1.070 C 4YU 18 4YU C2 C15 C 0 1 N N N -37.448 11.020 -2.452 4.354 -0.189 -0.549 C2 4YU 19 4YU C3 C16 C 0 1 N N N -37.460 9.912 -3.518 3.493 0.793 -0.292 C3 4YU 20 4YU N N2 N 0 1 N N N -35.699 8.626 -4.913 1.087 1.021 -0.501 N 4YU 21 4YU O2 O4 O 0 1 N N N -35.722 9.519 -6.964 -0.077 1.459 -2.343 O2 4YU 22 4YU C16 C17 C 0 1 Y N N -35.342 6.000 -6.583 -2.198 0.012 -0.182 C16 4YU 23 4YU H1 H1 H 0 1 N N N -35.338 10.063 -3.469 2.478 2.045 -1.691 H1 4YU 24 4YU H2 H2 H 0 1 N N N -36.106 10.653 -4.982 2.341 0.301 -2.020 H2 4YU 25 4YU H3 H3 H 0 1 N N N -34.250 8.744 -9.655 -0.823 3.799 1.104 H3 4YU 26 4YU H4 H4 H 0 1 N N N -33.423 9.269 -8.149 -0.875 3.852 -0.675 H4 4YU 27 4YU H5 H5 H 0 1 N N N -32.596 8.148 -9.284 -2.298 4.350 0.272 H5 4YU 28 4YU H6 H6 H 0 1 N N N -33.187 4.331 -9.517 -4.787 3.093 0.830 H6 4YU 29 4YU H7 H7 H 0 1 N N N -33.555 5.808 -10.471 -4.554 2.091 2.283 H7 4YU 30 4YU H8 H8 H 0 1 N N N -32.116 5.769 -9.396 -3.495 3.491 1.987 H8 4YU 31 4YU H9 H9 H 0 1 N N N -34.291 3.164 -8.099 -5.135 -0.093 1.518 H9 4YU 32 4YU H10 H10 H 0 1 N N N -35.656 2.175 -6.305 -4.957 -2.455 0.881 H10 4YU 33 4YU H11 H11 H 0 1 N N N -38.051 3.339 -2.714 -4.133 -4.368 1.016 H11 4YU 34 4YU H12 H12 H 0 1 N N N -36.634 4.443 -2.716 -5.013 -4.026 -0.493 H12 4YU 35 4YU H13 H13 H 0 1 N N N -38.134 4.906 -3.587 -3.879 -5.396 -0.414 H13 4YU 36 4YU H14 H14 H 0 1 N N N -36.633 6.092 -4.868 -1.263 -1.679 -1.122 H14 4YU 37 4YU H15 H15 H 0 1 N N N -39.336 8.831 1.097 8.015 -0.739 1.135 H15 4YU 38 4YU H16 H16 H 0 1 N N N -38.169 8.054 -0.026 6.992 -1.874 2.049 H16 4YU 39 4YU H17 H17 H 0 1 N N N -37.570 9.046 1.347 8.041 -2.475 0.742 H17 4YU 40 4YU H18 H18 H 0 1 N N N -37.580 12.065 -2.689 4.234 -0.794 -1.435 H18 4YU 41 4YU H20 H20 H 0 1 N N N -38.301 9.270 -3.734 3.614 1.399 0.594 H20 4YU 42 4YU H22 H22 H 0 1 N N N -35.546 7.803 -4.366 1.086 0.841 0.452 H22 4YU 43 # 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 4YU C9 N1 SING N N 1 4YU C8 C7 SING N N 2 4YU N1 C7 SING Y N 3 4YU N1 C10 SING Y N 4 4YU C7 C6 DOUB Y N 5 4YU C10 C11 DOUB Y N 6 4YU C10 C16 SING Y N 7 4YU C11 C12 SING Y N 8 4YU O2 C5 DOUB N N 9 4YU C6 C16 SING Y N 10 4YU C6 C5 SING N N 11 4YU C16 C15 DOUB Y N 12 4YU C12 C13 DOUB Y N 13 4YU C5 N SING N N 14 4YU C15 C13 SING Y N 15 4YU C13 O3 SING N N 16 4YU N C4 SING N N 17 4YU O3 C14 SING N N 18 4YU C4 C3 SING N N 19 4YU C3 C2 DOUB N E 20 4YU C2 C1 SING N N 21 4YU C1 O1 DOUB N N 22 4YU C1 O SING N N 23 4YU O C SING N N 24 4YU C4 H1 SING N N 25 4YU C4 H2 SING N N 26 4YU C8 H3 SING N N 27 4YU C8 H4 SING N N 28 4YU C8 H5 SING N N 29 4YU C9 H6 SING N N 30 4YU C9 H7 SING N N 31 4YU C9 H8 SING N N 32 4YU C11 H9 SING N N 33 4YU C12 H10 SING N N 34 4YU C14 H11 SING N N 35 4YU C14 H12 SING N N 36 4YU C14 H13 SING N N 37 4YU C15 H14 SING N N 38 4YU C H15 SING N N 39 4YU C H16 SING N N 40 4YU C H17 SING N N 41 4YU C2 H18 SING N N 42 4YU C3 H20 SING N N 43 4YU N H22 SING N N 44 # 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 4YU SMILES ACDLabs 12.01 "O(C)c2ccc1n(c(c(C(NCC=[C@H]C(=O)OC)=O)c1c2)C)C" 4YU InChI InChI 1.03 "InChI=1S/C17H20N2O4/c1-11-16(17(21)18-9-5-6-15(20)23-4)13-10-12(22-3)7-8-14(13)19(11)2/h5-8,10H,9H2,1-4H3,(H,18,21)" 4YU InChIKey InChI 1.03 HNSHUPGGAGLETK-UHFFFAOYSA-N 4YU SMILES_CANONICAL CACTVS 3.385 "COC(=O)/C=C/CNC(=O)c1c(C)n(C)c2ccc(OC)cc12" 4YU SMILES CACTVS 3.385 "COC(=O)C=CCNC(=O)c1c(C)n(C)c2ccc(OC)cc12" 4YU SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(c2cc(ccc2n1C)OC)C(=O)NCC=CC(=O)OC" 4YU SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(c2cc(ccc2n1C)OC)C(=O)NCC=CC(=O)OC" # 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 4YU "SYSTEMATIC NAME" ACDLabs 12.01 "methyl (2E)-4-{[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]amino}but-2-enoate" 4YU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "methyl 4-[(5-methoxy-1,2-dimethyl-indol-3-yl)carbonylamino]but-2-enoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4YU "Create component" 2015-06-26 RCSB 4YU "Initial release" 2015-09-30 RCSB #