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Summary Geometry Related PDB entries

3AH

Summary

Name:	[HISTIDIN-1-YL-4H-[1,2,4]TRIAZOL-5-YL]-AMINE
Formula:	C8 H11 N7 O2
Formal charge:	0
Formula weight:	237.219 Da
Component type:	L-PEPTIDE LINKING

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-(3-amino-1H-1,2,4-triazol-5-yl)-L-histidine
OpenEye OEToolkits	1.5.0	(2S)-2-amino-3-[1-(5-amino-2H-1,2,4-triazol-3-yl)imidazol-4-yl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(N)Cc2ncn(c1nc(nn1)N)c2
SMILES_CANONICAL	CACTVS	3.341	N[C@@H](Cc1cn(cn1)c2[nH]nc(N)n2)C(O)=O
SMILES	CACTVS	3.341	N[CH](Cc1cn(cn1)c2[nH]nc(N)n2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1c(ncn1c2[nH]nc(n2)N)C[C@@H](C(=O)O)N
SMILES	OpenEye OEToolkits	1.5.0	c1c(ncn1c2[nH]nc(n2)N)CC(C(=O)O)N
InChI	InChI	1.03	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	InChI	1.03	ATVJZXZPVGVZKA-YFKPBYRVSA-N

248636

PDB entries from 2026-02-04

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