BioLiP

PDB

BioLiP

PDB CCD ID:

36V

Number of entries in BioLiP:

Chemical formula:

C18 H15 N O4 S

InChI:

InChI=1S/C18H15NO4S/c20-15-10-13(12-6-2-1-3-7-12)11-16(21)18(15)24-17-9-5-4-8-14(17)19(22)23/h1-9,13,18H,10-11H2/t13-,18-

InChIKey:

CVKXTYKGXUQQPQ-KTXOBNNYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	[O-][N+](=O)c1ccccc1S[CH]2C(=O)C[CH](CC2=O)c3ccccc3
ACDLabs 12.01	[O-][N+](=O)c3c(SC2C(=O)CC(c1ccccc1)CC2=O)cccc3
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C2CC(=O)C(C(=O)C2)Sc3ccccc3[N+](=O)[O-]
CACTVS 3.385	[O-][N+](=O)c1ccccc1S[C@H]2C(=O)C[C@@H](CC2=O)c3ccccc3

Name:

trans-2-[(2-nitrophenyl)sulfanyl]-5-phenylcyclohexane-1,3-dione

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).