data_LVY # _chem_comp.id LVY _chem_comp.name S-Lenalidomide _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 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 2013-12-05 _chem_comp.pdbx_modified_date 2014-09-05 _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 259.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LVY _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 4CI2 _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 LVY C1 C1 C 0 1 N N S 84.230 156.371 13.871 1.625 1.296 0.052 C1 LVY 1 LVY C2 C2 C 0 1 N N N 85.153 156.878 15.009 2.254 0.974 1.412 C2 LVY 2 LVY C3 C3 C 0 1 N N N 84.846 158.363 15.282 2.298 -0.548 1.582 C3 LVY 3 LVY C4 C4 C 0 1 N N N 85.010 159.150 14.003 3.034 -1.155 0.417 C4 LVY 4 LVY N5 N5 N 0 1 N N N 84.782 158.539 12.808 3.035 -0.567 -0.789 N5 LVY 5 LVY C6 C6 C 0 1 N N N 84.432 157.230 12.643 2.398 0.589 -1.030 C6 LVY 6 LVY C7 C7 C 0 1 Y N N 84.106 152.712 13.165 -2.081 0.811 0.123 C7 LVY 7 LVY C8 C8 C 0 1 Y N N 85.417 153.010 12.790 -1.717 -0.519 -0.093 C8 LVY 8 LVY C9 C9 C 0 1 N N N 85.721 154.487 12.998 -0.211 -0.546 -0.155 C9 LVY 9 LVY N10 N10 N 0 1 N N N 84.453 154.974 13.532 0.233 0.839 0.037 N10 LVY 10 LVY C11 C11 C 0 1 N N N 83.502 154.007 13.641 -0.849 1.621 0.197 C11 LVY 11 LVY C12 C12 C 0 1 Y N N 84.453 150.404 12.599 -4.396 0.164 0.104 C12 LVY 12 LVY C13 C13 C 0 1 Y N N 85.790 150.710 12.234 -4.032 -1.153 -0.100 C13 LVY 13 LVY C14 C14 C 0 1 Y N N 86.300 152.026 12.319 -2.688 -1.498 -0.203 C14 LVY 14 LVY C15 C15 C 0 1 Y N N 83.580 151.414 13.063 -3.433 1.146 0.221 C15 LVY 15 LVY O16 O16 O 0 1 N N N 82.330 154.090 14.040 -0.818 2.822 0.377 O16 LVY 16 LVY N17 N17 N 0 1 N N N 87.576 152.361 11.975 -2.320 -2.828 -0.419 N17 LVY 17 LVY O18 O18 O 0 1 N N N 84.217 156.737 11.543 2.445 1.073 -2.140 O18 LVY 18 LVY O19 O19 O 0 1 N N N 85.305 160.331 14.074 3.638 -2.194 0.572 O19 LVY 19 LVY H1 H1 H 0 1 N N N 83.190 156.493 14.206 1.658 2.371 -0.120 H1 LVY 20 LVY H21C H21C H 0 0 N N N 84.971 156.290 15.921 3.267 1.376 1.451 H21C LVY 21 LVY H22C H22C H 0 0 N N N 86.205 156.769 14.707 1.653 1.414 2.207 H22C LVY 22 LVY H31C H31C H 0 0 N N N 83.813 158.464 15.646 2.815 -0.797 2.509 H31C LVY 23 LVY H32C H32C H 0 0 N N N 85.541 158.748 16.042 1.281 -0.940 1.615 H32C LVY 24 LVY H5 H5 H 0 1 N N N 84.879 159.095 11.983 3.515 -0.995 -1.515 H5 LVY 25 LVY H15 H15 H 0 1 N N N 82.555 151.197 13.327 -3.725 2.172 0.387 H15 LVY 26 LVY H91 H91 H 0 1 N N N 86.541 154.631 13.717 0.186 -1.180 0.638 H91 LVY 27 LVY H92 H92 H 0 1 N N N 85.974 154.982 12.049 0.117 -0.913 -1.128 H92 LVY 28 LVY H12 H12 H 0 1 N N N 84.098 149.387 12.521 -5.441 0.426 0.184 H12 LVY 29 LVY H13 H13 H 0 1 N N N 86.434 149.918 11.882 -4.792 -1.915 -0.189 H13 LVY 30 LVY H171 H171 H 0 0 N N N 88.063 151.545 11.663 -1.382 -3.066 -0.492 H171 LVY 31 LVY H172 H172 H 0 0 N N N 87.556 153.039 11.240 -3.002 -3.513 -0.497 H172 LVY 32 # 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 LVY C1 C2 SING N N 1 LVY C1 C6 SING N N 2 LVY C1 N10 SING N N 3 LVY C2 C3 SING N N 4 LVY C3 C4 SING N N 5 LVY C4 N5 SING N N 6 LVY C4 O19 DOUB N N 7 LVY N5 C6 SING N N 8 LVY C6 O18 DOUB N N 9 LVY C7 C8 SING Y N 10 LVY C7 C11 SING N N 11 LVY C7 C15 DOUB Y N 12 LVY C8 C9 SING N N 13 LVY C8 C14 DOUB Y N 14 LVY C9 N10 SING N N 15 LVY N10 C11 SING N N 16 LVY C11 O16 DOUB N N 17 LVY C12 C13 DOUB Y N 18 LVY C12 C15 SING Y N 19 LVY C13 C14 SING Y N 20 LVY C14 N17 SING N N 21 LVY C1 H1 SING N N 22 LVY C2 H21C SING N N 23 LVY C2 H22C SING N N 24 LVY C3 H31C SING N N 25 LVY C3 H32C SING N N 26 LVY N5 H5 SING N N 27 LVY C15 H15 SING N N 28 LVY C9 H91 SING N N 29 LVY C9 H92 SING N N 30 LVY C12 H12 SING N N 31 LVY C13 H13 SING N N 32 LVY N17 H171 SING N N 33 LVY N17 H172 SING N N 34 # 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 LVY SMILES ACDLabs 12.01 "O=C1NC(=O)CCC1N3C(=O)c2cccc(c2C3)N" LVY InChI InChI 1.03 "InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)/t10-/m0/s1" LVY InChIKey InChI 1.03 GOTYRUGSSMKFNF-JTQLQIEISA-N LVY SMILES_CANONICAL CACTVS 3.385 "Nc1cccc2C(=O)N(Cc12)[C@H]3CCC(=O)NC3=O" LVY SMILES CACTVS 3.385 "Nc1cccc2C(=O)N(Cc12)[CH]3CCC(=O)NC3=O" LVY SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(c(c1)N)CN(C2=O)[C@H]3CCC(=O)NC3=O" LVY SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(c(c1)N)CN(C2=O)C3CCC(=O)NC3=O" # 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 LVY "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3-(4-amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione" LVY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3S)-3-(7-azanyl-3-oxidanylidene-1H-isoindol-2-yl)piperidine-2,6-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LVY "Create component" 2013-12-05 EBI LVY "Initial release" 2014-07-16 RCSB LVY "Modify descriptor" 2014-09-05 RCSB #