BioLiP

PDB

BioLiP

PDB CCD ID:

KML

Number of entries in BioLiP:

Chemical formula:

C15 H12 O4

InChI:

InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1

InChIKey:

URFCJEUYXNAHFI-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccccc3
CACTVS 3.385	Oc1cc(O)c2C(=O)C[CH](Oc2c1)c3ccccc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C2CC(=O)c3c(cc(cc3O2)O)O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)[C@@H]2CC(=O)c3c(cc(cc3O2)O)O

Name:

pinocembrin;
(2~{S})-5,7-bis(oxidanyl)-2-phenyl-2,3-dihydrochromen-4-one

ChEMBL:

CHEMBL399910

ZINC:

ZINC000000073693

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).