SEQ2FUN

BioLiP

PDB CCD ID: LY5
Number of entries in BioLiP: 9
Chemical formula: C16 H24 F2 N2 O4
InChI: InChI=1S/C16H24F2N2O4/c17-16(18)5-13(15(23)24)20(8-16)7-9-1-2-10-6-19-12(14(21)22)4-11(10)3-9/h9-13,19H,1-8H2,(H,21,22)(H,23,24)/t9-,10-,11+,12-,13-/m0/s1
InChIKey: OXQXJYQSWZFDBB-WJTVCTBASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1C[C@H]2CN[C@@H](C[C@H]2C[C@H]1CN3CC(C[C@H]3C(=O)O)(F)F)C(=O)O
OpenEye OEToolkits 1.7.6C1CC2CNC(CC2CC1CN3CC(CC3C(=O)O)(F)F)C(=O)O
CACTVS 3.385OC(=O)[CH]1C[CH]2C[CH](CC[CH]2CN1)CN3CC(F)(F)C[CH]3C(O)=O
CACTVS 3.385OC(=O)[C@@H]1C[C@H]2C[C@H](CC[C@H]2CN1)CN3CC(F)(F)C[C@H]3C(O)=O
ACDLabs 12.01FC1(CN(C(C1)C(O)=O)CC2CC3C(CC2)CNC(C(O)=O)C3)F
Name:(3S,4aR,6S,8aR)-6-{[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl}decahydroisoquinoline-3-carboxylic acid;
LY466195
ChEMBL: CHEMBL1234118
ZINC: ZINC000003989289
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).