BioLiP

PDB

BioLiP

PDB CCD ID:

3AH

Number of entries in BioLiP:

Chemical formula:

C8 H11 N7 O2

InChI:

InChI=1S/C8H11N7O2/c9-5(6(16)17)1-4-2-15(3-11-4)8-12-7(10)13-14-8/h2-3,5H,1,9H2,(H,16,17)(H3,10,12,13,14)/t5-/m0/s1

InChIKey:

ATVJZXZPVGVZKA-YFKPBYRVSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)C(N)Cc2ncn(c1nc(nn1)N)c2
CACTVS 3.341	N[C@@H](Cc1cn(cn1)c2[nH]nc(N)n2)C(O)=O
OpenEye OEToolkits 1.5.0	c1c(ncn1c2[nH]nc(n2)N)C[C@@H](C(=O)O)N
CACTVS 3.341	N[CH](Cc1cn(cn1)c2[nH]nc(N)n2)C(O)=O
OpenEye OEToolkits 1.5.0	c1c(ncn1c2[nH]nc(n2)N)CC(C(=O)O)N

Name:

[HISTIDIN-1-YL-4H-[1,2,4]TRIAZOL-5-YL]-AMINE

ZINC:

ZINC000006382824

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).