BioLiP

PDB

BioLiP

PDB CCD ID:

A1AO3

Number of entries in BioLiP:

Chemical formula:

C28 H24 O2 S

InChI:

InChI=1S/C28H24O2S/c1-17-14-15-22-21(16-17)18(2)25(31-22)23(19-10-6-4-7-11-19)24-26(29)28(3,27(24)30)20-12-8-5-9-13-20/h4-16,23,29H,1-3H3/t23-,28+/m1/s1

InChIKey:

IJNJEVPGHNANEV-LXFBAYGMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc2sc([C@H](c3ccccc3)C4=C(O)[C@@](C)(C4=O)c5ccccc5)c(C)c2c1
OpenEye OEToolkits 2.0.7	Cc1ccc2c(c1)c(c(s2)C(c3ccccc3)C4=C(C(C4=O)(C)c5ccccc5)O)C
CACTVS 3.385	Cc1ccc2sc([CH](c3ccccc3)C4=C(O)[C](C)(C4=O)c5ccccc5)c(C)c2c1
OpenEye OEToolkits 2.0.7	Cc1ccc2c(c1)c(c(s2)[C@H](c3ccccc3)C4=C([C@](C4=O)(C)c5ccccc5)O)C
ACDLabs 12.01	OC1=C(C(=O)C1(C)c1ccccc1)C(c1sc2ccc(C)cc2c1C)c1ccccc1

Name:

(4S)-2-[(R)-(3,5-dimethyl-1-benzothiophen-2-yl)(phenyl)methyl]-3-hydroxy-4-methyl-4-phenylcyclobut-2-en-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).