SEQ2FUN

BioLiP

PDB CCD ID: 4MV
Number of entries in BioLiP: 11
Chemical formula: C6 H12 O2
InChI: InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey: FGKJLKRYENPLQH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)CCC(C)C
CACTVS 3.341CC(C)CCC(O)=O
OpenEye OEToolkits 1.5.0CC(C)CCC(=O)O
Name:4-METHYL VALERIC ACID
ChEMBL: CHEMBL1230308
DrugBank: DB03993
ZINC: ZINC000000391113
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).