BioLiP

PDB

BioLiP

PDB CCD ID:

J2X

Number of entries in BioLiP:

Chemical formula:

C30 H26 O4

InChI:

InChI=1S/C30H26O4/c31-19-30(17-21-6-10-25(32)11-7-21)18-28-24(14-20-4-2-1-3-5-20)15-23(16-27(28)29(30)34)22-8-12-26(33)13-9-22/h1-13,15-16,31-33H,14,17-19H2/t30-/m0/s1

InChIKey:

OCWYWPXFECTDDD-PMERELPUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[C@]1(Cc2ccc(O)cc2)Cc3c(Cc4ccccc4)cc(cc3C1=O)c5ccc(O)cc5
OpenEye OEToolkits 2.0.7	c1ccc(cc1)Cc2cc(cc3c2CC(C3=O)(Cc4ccc(cc4)O)CO)c5ccc(cc5)O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)Cc2cc(cc3c2C[C@@](C3=O)(Cc4ccc(cc4)O)CO)c5ccc(cc5)O
CACTVS 3.385	OC[C]1(Cc2ccc(O)cc2)Cc3c(Cc4ccccc4)cc(cc3C1=O)c5ccc(O)cc5

Name:

(2~{S})-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-(phenylmethyl)-3~{H}-inden-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).