BioLiP

PDB

BioLiP

PDB CCD ID:

A1D7F

Number of entries in BioLiP:

Chemical formula:

C15 H23 Cl O2

InChI:

InChI=1S/C15H23ClO2/c1-11(5-3-4-6-12(2)16)7-13-8-14(17)10-15(18)9-13/h8-12,17-18H,3-7H2,1-2H3/t11-,12+/m0/s1

InChIKey:

IDGYFUOTKOBQGZ-NWDGAFQWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H](CCCC[C@@H](C)Cl)Cc1cc(cc(c1)O)O
OpenEye OEToolkits 2.0.7	CC(CCCCC(C)Cl)Cc1cc(cc(c1)O)O
CACTVS 3.385	C[CH](Cl)CCCC[CH](C)Cc1cc(O)cc(O)c1
CACTVS 3.385	C[C@@H](Cl)CCCC[C@H](C)Cc1cc(O)cc(O)c1

Name:

5-[(2~{S},7~{R})-7-chloranyl-2-methyl-octyl]benzene-1,3-diol

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).