SEQ2FUN

BioLiP

PDB CCD ID: A1B3N
Number of entries in BioLiP: 1
Chemical formula: C16 H20 N2 O2 S
InChI: InChI=1S/C16H20N2O2S/c1-21-14-7-3-2-5-11(14)9-15(19)18-8-4-6-12-13(18)10-17-16(12)20/h2-3,5,7,12-13H,4,6,8-10H2,1H3,(H,17,20)/t12-,13-/m1/s1
InChIKey: NUFYJAWXWSXWTQ-CHWSQXEVSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52CSc1ccccc1CC(=O)N1CCCC2C(=O)NCC21
CACTVS 3.385
OpenEye OEToolkits 3.1.0.0		CSc1ccccc1CC(=O)N2CCC[C@@H]3[C@H]2CNC3=O
CACTVS 3.385CSc1ccccc1CC(=O)N2CCC[CH]3[CH]2CNC3=O
OpenEye OEToolkits 3.1.0.0CSc1ccccc1CC(=O)N2CCCC3C2CNC3=O
Name:(4aR,7aS)-1-{[2-(methylsulfanyl)phenyl]acetyl}octahydro-5H-pyrrolo[3,4-b]pyridin-5-one
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).