SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C8 H9 Br N2 O4 S

InChI:

InChI=1S/C8H9BrN2O4S/c1-4-7(9)8(11-15-4)10-5(12)2-16-3-6(13)14/h2-3H2,1H3,(H,13,14)(H,10,11,12)

InChIKey:

CMJFFJICEDWDAG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(SCC(O)=O)C(Nc1c(c(C)on1)Br)=O
CACTVS 3.385	Cc1onc(NC(=O)CSCC(O)=O)c1Br
OpenEye OEToolkits 2.0.7	Cc1c(c(no1)NC(=O)CSCC(=O)O)Br

Name:

({2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl}sulfanyl)acetic acid

ChEMBL:

ZINC:

ZINC000000154735

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).