BioLiP

PDB

BioLiP

PDB CCD ID:

HRI

Number of entries in BioLiP:

Chemical formula:

C6 H11 Cl O2

InChI:

InChI=1S/C6H11ClO2/c1-4(2)3-5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/t5-/m1/s1

InChIKey:

CBQBIPRPIHIKPW-RXMQYKEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)CC(C(=O)O)Cl
CACTVS 3.341	CC(C)C[CH](Cl)C(O)=O
CACTVS 3.341	CC(C)C[C@@H](Cl)C(O)=O
ACDLabs 10.04	ClC(C(=O)O)CC(C)C

Name:

ALPHA-CHLOROISOCAPROIC ACID

ZINC:

ZINC000005759947

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).