SEQ2FUN

BioLiP

PDB CCD ID: HH4
Number of entries in BioLiP: 1
Chemical formula: C14 H18 O3
InChI: InChI=1S/C14H18O3/c1-14(2,3)11-6-4-10(5-7-11)12(15)8-9-13(16)17/h4-7H,8-9H2,1-3H3,(H,16,17)
InChIKey: XJHBTHNAMOUNRQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(ccc(C(CCC(O)=O)=O)cc1)C(C)(C)C
OpenEye OEToolkits 2.0.6CC(C)(C)c1ccc(cc1)C(=O)CCC(=O)O
CACTVS 3.385CC(C)(C)c1ccc(cc1)C(=O)CCC(O)=O
Name:4-(4-tert-butylphenyl)-4-oxobutanoic acid
ChEMBL: CHEMBL4460800
ZINC: ZINC000002579954
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).