data_L6B # _chem_comp.id L6B _chem_comp.name "methyl 4-[(2-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-quinolin-3-yl)carbonylamino]but-3-enoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H18 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-23 _chem_comp.pdbx_modified_date 2019-11-22 _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 290.314 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L6B _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 6SC5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 L6B C01 C1 C 0 1 N N N -40.575 59.283 54.026 4.918 0.956 0.303 C01 L6B 1 L6B C02 C2 C 0 1 N N N -39.746 58.425 53.054 5.945 -0.113 0.667 C02 L6B 2 L6B C03 C3 C 0 1 N N N -40.172 56.953 53.104 5.820 -1.262 -0.342 C03 L6B 3 L6B C04 C4 C 0 1 N N N -40.073 56.361 54.509 4.491 -1.972 -0.094 C04 L6B 4 L6B C05 C5 C 0 1 N N N -40.455 57.327 55.643 3.355 -0.980 -0.056 C05 L6B 5 L6B C06 C6 C 0 1 N N N -40.682 58.646 55.431 3.551 0.345 0.131 C06 L6B 6 L6B C08 C7 C 0 1 N N N -40.878 57.546 57.938 1.011 -0.688 -0.190 C08 L6B 7 L6B C09 C8 C 0 1 N N N -41.130 58.907 57.798 1.167 0.708 0.011 C09 L6B 8 L6B C10 C9 C 0 1 N N N -41.030 59.482 56.534 2.452 1.215 0.169 C10 L6B 9 L6B C11 C10 C 0 1 N N N -41.490 59.761 59.008 -0.003 1.598 0.050 C11 L6B 10 L6B C13 C11 C 0 1 N N N -41.940 60.000 61.465 -2.321 1.971 -0.287 C13 L6B 11 L6B C14 C12 C 0 1 N N N -43.406 59.814 61.842 -3.504 1.510 -0.647 C14 L6B 12 L6B C15 C13 C 0 1 N N N -44.328 60.502 60.837 -3.704 0.032 -0.859 C15 L6B 13 L6B C16 C14 C 0 1 N N N -45.774 60.024 60.950 -4.859 -0.444 -0.016 C16 L6B 14 L6B C18 C15 C 0 1 N N N -47.282 60.938 62.494 -6.344 -2.124 0.793 C18 L6B 15 L6B N07 N1 N 0 1 N N N -40.558 56.803 56.893 2.096 -1.478 -0.217 N07 L6B 16 L6B N12 N2 N 0 1 N N N -41.600 59.162 60.325 -1.230 1.111 -0.223 N12 L6B 17 L6B O17 O1 O 0 1 N N N -46.809 60.939 61.182 -5.222 -1.736 -0.044 O17 L6B 18 L6B O19 O2 O 0 1 N N N -40.970 56.947 59.200 -0.101 -1.167 -0.335 O19 L6B 19 L6B O20 O3 O 0 1 N N N -41.682 60.921 58.878 0.137 2.774 0.328 O20 L6B 20 L6B O21 O4 O 0 1 N N N -46.012 58.868 60.839 -5.458 0.337 0.684 O21 L6B 21 L6B H1 H1 H 0 1 N N N -40.098 60.270 54.121 4.880 1.702 1.096 H1 L6B 22 L6B H2 H2 H 0 1 N N N -41.588 59.403 53.615 5.216 1.436 -0.629 H2 L6B 23 L6B H3 H3 H 0 1 N N N -38.683 58.499 53.328 6.949 0.310 0.619 H3 L6B 24 L6B H4 H4 H 0 1 N N N -39.888 58.804 52.031 5.749 -0.484 1.673 H4 L6B 25 L6B H5 H5 H 0 1 N N N -41.215 56.876 52.762 5.841 -0.864 -1.356 H5 L6B 26 L6B H6 H6 H 0 1 N N N -39.522 56.375 52.431 6.642 -1.964 -0.204 H6 L6B 27 L6B H7 H7 H 0 1 N N N -40.742 55.490 54.561 4.313 -2.690 -0.895 H7 L6B 28 L6B H8 H8 H 0 1 N N N -39.035 56.036 54.671 4.538 -2.501 0.858 H8 L6B 29 L6B H10 H10 H 0 1 N N N -41.212 60.537 56.391 2.603 2.273 0.322 H10 L6B 30 L6B H11 H11 H 0 1 N N N -41.252 60.660 61.972 -2.200 3.016 -0.043 H11 L6B 31 L6B H13 H13 H 0 1 N N N -43.748 59.267 62.708 -4.329 2.193 -0.790 H13 L6B 32 L6B H15 H15 H 0 1 N N N -43.964 60.289 59.821 -3.918 -0.159 -1.910 H15 L6B 33 L6B H16 H16 H 0 1 N N N -44.300 61.587 61.017 -2.799 -0.502 -0.570 H16 L6B 34 L6B H17 H17 H 0 1 N N N -48.089 61.679 62.594 -6.111 -1.908 1.836 H17 L6B 35 L6B H18 H18 H 0 1 N N N -47.669 59.939 62.743 -7.230 -1.564 0.495 H18 L6B 36 L6B H19 H19 H 0 1 N N N -46.461 61.195 63.180 -6.532 -3.191 0.677 H19 L6B 37 L6B H20 H20 H 0 1 N N N -41.444 58.182 60.448 -1.351 0.161 -0.374 H20 L6B 38 L6B H9 H9 H 0 1 N N N -40.387 55.827 57.026 1.981 -2.431 -0.357 H9 L6B 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 L6B C02 C03 SING N N 1 L6B C02 C01 SING N N 2 L6B C03 C04 SING N N 3 L6B C01 C06 SING N N 4 L6B C04 C05 SING N N 5 L6B C06 C05 DOUB N N 6 L6B C06 C10 SING N N 7 L6B C05 N07 SING N N 8 L6B C10 C09 DOUB N N 9 L6B N07 C08 SING N N 10 L6B C09 C08 SING N N 11 L6B C09 C11 SING N N 12 L6B C08 O19 DOUB N N 13 L6B O20 C11 DOUB N N 14 L6B C11 N12 SING N N 15 L6B N12 C13 SING N N 16 L6B C15 C16 SING N N 17 L6B C15 C14 SING N N 18 L6B O21 C16 DOUB N N 19 L6B C16 O17 SING N N 20 L6B O17 C18 SING N N 21 L6B C13 C14 DOUB N E 22 L6B C01 H1 SING N N 23 L6B C01 H2 SING N N 24 L6B C02 H3 SING N N 25 L6B C02 H4 SING N N 26 L6B C03 H5 SING N N 27 L6B C03 H6 SING N N 28 L6B C04 H7 SING N N 29 L6B C04 H8 SING N N 30 L6B C10 H10 SING N N 31 L6B C13 H11 SING N N 32 L6B C14 H13 SING N N 33 L6B C15 H15 SING N N 34 L6B C15 H16 SING N N 35 L6B C18 H17 SING N N 36 L6B C18 H18 SING N N 37 L6B C18 H19 SING N N 38 L6B N12 H20 SING N N 39 L6B N07 H9 SING N N 40 # # 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 L6B InChI InChI 1.03 "InChI=1S/C15H18N2O4/c1-21-13(18)7-4-8-16-14(19)11-9-10-5-2-3-6-12(10)17-15(11)20/h4,8-9H,2-3,5-7H2,1H3,(H,16,19)(H,17,20)/b8-4+" L6B InChIKey InChI 1.03 JTDAYDBLAIIQAZ-XBXARRHUSA-N L6B SMILES_CANONICAL CACTVS 3.385 "COC(=O)C/C=C/NC(=O)C1=CC2=C(CCCC2)NC1=O" L6B SMILES CACTVS 3.385 "COC(=O)CC=CNC(=O)C1=CC2=C(CCCC2)NC1=O" L6B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)CC=CNC(=O)C1=CC2=C(CCCC2)NC1=O" L6B SMILES "OpenEye OEToolkits" 2.0.7 "COC(=O)CC=CNC(=O)C1=CC2=C(CCCC2)NC1=O" # _pdbx_chem_comp_identifier.comp_id L6B _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "methyl 4-[(2-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-quinolin-3-yl)carbonylamino]but-3-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 L6B "Create component" 2019-07-23 EBI L6B "Initial release" 2019-11-27 RCSB ##