SEQ2FUN

BioLiP

PDB CCD ID: A1AC1
Number of entries in BioLiP: 24
Chemical formula: C20 H22 N2 O2 S
InChI: InChI=1S/C20H22N2O2S/c1-3-25-18-11-7-6-10-17(18)21-19(23)12-14(2)22-13-15-8-4-5-9-16(15)20(22)24/h4-11,14H,3,12-13H2,1-2H3,(H,21,23)/t14-/m1/s1
InChIKey: FIHKSVOKNUVXAB-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCSc1ccccc1NC(=O)CC(C)N2Cc3ccccc3C2=O
CACTVS 3.385CCSc1ccccc1NC(=O)C[CH](C)N2Cc3ccccc3C2=O
ACDLabs 12.01CCSc1ccccc1NC(=O)CC(C)N1Cc2ccccc2C1=O
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCSc1ccccc1NC(=O)C[C@@H](C)N2Cc3ccccc3C2=O
Name:(3R)-N-[2-(ethylsulfanyl)phenyl]-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide
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).