BioLiP

PDB

BioLiP

PDB CCD ID:

FNO

Number of entries in BioLiP:

Chemical formula:

C16 H16 O5

InChI:

InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1

InChIKey:

NEZONWMXZKDMKF-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=CCC(C1=CC(=O)c2c(ccc(c2C1=O)O)O)O)C
OpenEye OEToolkits 2.0.7	CC(=CC[C@H](C1=CC(=O)c2c(ccc(c2C1=O)O)O)O)C
CACTVS 3.385	CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
CACTVS 3.385	CC(C)=CC[CH](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O

Name:

2-[(1R)-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidanyl)naphthalene-1,4-dione;
shikonin

ChEMBL:

CHEMBL9470

ZINC:

ZINC000002015152

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).