BioLiP

PDB

BioLiP

PDB CCD ID:

D5F

Number of entries in BioLiP:

Chemical formula:

C17 H20 O4

InChI:

InChI=1S/C17H20O4/c1-10-3-2-4-11(5-10)6-14-8-12-7-13(18)9-15(19)16(12)17(20)21-14/h7-11,18-19H,2-6H2,1H3/t10-,11-/m0/s1

InChIKey:

JSPLICPLSKXJBM-QWRGUYRKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1CCCC(C1)CC2=Cc3cc(cc(c3C(=O)O2)O)O
OpenEye OEToolkits 2.0.7	C[C@H]1CCC[C@@H](C1)CC2=Cc3cc(cc(c3C(=O)O2)O)O
CACTVS 3.385	C[CH]1CCC[CH](C1)CC2=Cc3cc(O)cc(O)c3C(=O)O2
CACTVS 3.385	C[C@H]1CCC[C@@H](C1)CC2=Cc3cc(O)cc(O)c3C(=O)O2

Name:

3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)isochromen-1-one

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).