BioLiP

PDB

BioLiP

PDB CCD ID:

9CC

Number of entries in BioLiP:

Chemical formula:

C16 H20 O5

InChI:

InChI=1S/C16H20O5/c1-9-3-2-4-12(20-9)8-13-6-10-5-11(17)7-14(18)15(10)16(19)21-13/h5,7,9,12-13,17-18H,2-4,6,8H2,1H3/t9-,12+,13-/m1/s1

InChIKey:

WOMKDMUZNBFXKG-JIMOISOXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1CCCC(O1)CC2Cc3cc(cc(c3C(=O)O2)O)O
CACTVS 3.385	C[C@@H]1CCC[C@@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1
OpenEye OEToolkits 2.0.6	C[C@@H]1CCC[C@H](O1)C[C@H]2Cc3cc(cc(c3C(=O)O2)O)O
CACTVS 3.385	C[CH]1CCC[CH](C[CH]2Cc3cc(O)cc(O)c3C(=O)O2)O1
ACDLabs 12.01	c2(cc(cc3CC(CC1CCCC(C)O1)OC(c23)=O)O)O

Name:

(3R)-6,8-dihydroxy-3-{[(2S,6R)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one

ChEMBL:

CHEMBL578530

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).