BioLiP

PDB

BioLiP

PDB CCD ID:

X3M

Number of entries in BioLiP:

Chemical formula:

C16 H22 O5

InChI:

InChI=1S/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t16-/m1/s1

InChIKey:

QNFWRHKLBLSSPB-MRXNPFEDSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(c1ccc(cc1)C(C)(C)C)CC(C(O)=O)(CC(O)=O)O
CACTVS 3.385	CC(C)(C)c1ccc(CC[C@@](O)(CC(O)=O)C(O)=O)cc1
OpenEye OEToolkits 2.0.7	CC(C)(C)c1ccc(cc1)CCC(CC(=O)O)(C(=O)O)O
OpenEye OEToolkits 2.0.7	CC(C)(C)c1ccc(cc1)CC[C@@](CC(=O)O)(C(=O)O)O
CACTVS 3.385	CC(C)(C)c1ccc(CC[C](O)(CC(O)=O)C(O)=O)cc1

Name:

(2R)-2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid

ChEMBL:

CHEMBL3769578

ZINC:

ZINC000653701716

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).