BioLiP

PDB

BioLiP

PDB CCD ID:

LV0

Number of entries in BioLiP:

Chemical formula:

C21 H21 N3 O3 S

InChI:

InChI=1S/C21H21N3O3S/c25-19(21(27)23-14-18-22-11-12-28-18)17(13-15-7-3-1-4-8-15)24-20(26)16-9-5-2-6-10-16/h1-12,17,19,25H,13-14H2,(H,23,27)(H,24,26)/t17-,19+/m1/s1

InChIKey:

UFZXDNQNUPUWBP-MJGOQNOKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C@@H]([C@@H](Cc1ccccc1)NC(=O)c2ccccc2)C(=O)NCc3sccn3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CC(C(C(=O)NCc2nccs2)O)NC(=O)c3ccccc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C[C@H]([C@@H](C(=O)NCc2nccs2)O)NC(=O)c3ccccc3
CACTVS 3.385	O[CH]([CH](Cc1ccccc1)NC(=O)c2ccccc2)C(=O)NCc3sccn3

Name:

~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]benzamide

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).