SEQ2FUN

BioLiP

PDB CCD ID: VLV
Number of entries in BioLiP: 1
Chemical formula: C20 H26 N4 O3 S
InChI: InChI=1S/C20H26N4O3S/c1-12-17(15-8-6-14(7-9-15)13(2)25)28-19(22-12)23-18(27)21-11-10-16(26)24-20(3,4)5/h6-9H,10-11H2,1-5H3,(H,24,26)(H2,21,22,23,27)
InChIKey: IUPXLLWDLOWEBR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(=O)(CCNC(Nc2nc(C)c(c1ccc(cc1)C(C)=O)s2)=O)NC(C)(C)C
OpenEye OEToolkits 2.0.7Cc1c(sc(n1)NC(=O)NCCC(=O)NC(C)(C)C)c2ccc(cc2)C(=O)C
CACTVS 3.385CC(=O)c1ccc(cc1)c2sc(NC(=O)NCCC(=O)NC(C)(C)C)nc2C
Name:N~3~-{[5-(4-acetylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl}-N-tert-butyl-beta-alaninamide
ChEMBL: CHEMBL2069328
ZINC: ZINC000043169747
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).