BioLiP

PDB

BioLiP

PDB CCD ID:

A1I5G

Number of entries in BioLiP:

Chemical formula:

C23 H23 N5 O3 S2

InChI:

InChI=1S/C23H23N5O3S2/c1-13(2)8-19(23(30)31)24-22(29)17-9-16(20-5-4-14(3)33-20)10-18(11-17)28-21(25-26-27-28)15-6-7-32-12-15/h4-7,9-13,19H,8H2,1-3H3,(H,24,29)(H,30,31)/t19-/m0/s1

InChIKey:

IXKSDMHVMIKEIX-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(s1)c2cc(cc(c2)n3c(nnn3)c4ccsc4)C(=O)NC(CC(C)C)C(=O)O
CACTVS 3.385	CC(C)C[CH](NC(=O)c1cc(cc(c1)c2sc(C)cc2)n3nnnc3c4cscc4)C(O)=O
OpenEye OEToolkits 2.0.7	Cc1ccc(s1)c2cc(cc(c2)n3c(nnn3)c4ccsc4)C(=O)N[C@@H](CC(C)C)C(=O)O
CACTVS 3.385	CC(C)C[C@H](NC(=O)c1cc(cc(c1)c2sc(C)cc2)n3nnnc3c4cscc4)C(O)=O

Name:

(2~{S})-4-methyl-2-[[3-(5-methylthiophen-2-yl)-5-(5-thiophen-3-yl-1,2,3,4-tetrazol-1-yl)phenyl]carbonylamino]pentanoic acid

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).