BioLiP

PDB

BioLiP

PDB CCD ID:

A1AO2

Number of entries in BioLiP:

Chemical formula:

C28 H22 O2

InChI:

InChI=1S/C28H22O2/c1-28(23-14-6-3-7-15-23)26(29)25(27(28)30)24(20-11-4-2-5-12-20)22-17-16-19-10-8-9-13-21(19)18-22/h2-18,24,29H,1H3/t24-,28-/m0/s1

InChIKey:

ZSFJEXURHKYMFX-CUBQBAPOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@]1(C(=C(C1=O)[C@@H](c2ccccc2)c3ccc4ccccc4c3)O)c5ccccc5
OpenEye OEToolkits 2.0.7	CC1(C(=C(C1=O)C(c2ccccc2)c3ccc4ccccc4c3)O)c5ccccc5
CACTVS 3.385	C[C]1(C(=C([CH](c2ccccc2)c3ccc4ccccc4c3)C1=O)O)c5ccccc5
CACTVS 3.385	C[C@@]1(C(=C([C@@H](c2ccccc2)c3ccc4ccccc4c3)C1=O)O)c5ccccc5
ACDLabs 12.01	CC1(c2ccccc2)C(O)=C(C1=O)C(c1cc2ccccc2cc1)c1ccccc1

Name:

(4S)-3-hydroxy-4-methyl-2-[(S)-(naphthalen-2-yl)(phenyl)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).