BioLiP

PDB

BioLiP

PDB CCD ID:

BQ8

Number of entries in BioLiP:

Chemical formula:

C15 H17 N5 O4 S

InChI:

InChI=1S/C15H17N5O4S/c1-6(18-14(16)17)13(24)20-15-19-11(7(2)21)12(25-15)8-3-9(22)5-10(23)4-8/h3-6,22-23H,1-2H3,(H4,16,17,18)(H,19,20,24)/t6-/m1/s1

InChIKey:

UGPBIUVAGLINNK-ZCFIWIBFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C(=O)Nc1nc(c(s1)c2cc(cc(c2)O)O)C(=O)C)NC(=N)N
CACTVS 3.385	C[C@@H](NC(N)=N)C(=O)Nc1sc(c2cc(O)cc(O)c2)c(n1)C(C)=O
OpenEye OEToolkits 2.0.6	[H]/N=C(/N)\N[C@H](C)C(=O)Nc1nc(c(s1)c2cc(cc(c2)O)O)C(=O)C
CACTVS 3.385	C[CH](NC(N)=N)C(=O)Nc1sc(c2cc(O)cc(O)c2)c(n1)C(C)=O

Name:

(2~{R})-~{N}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,3-thiazol-2-yl]-2-carbamimidamido-propanamide

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).