BioLiP

PDB

BioLiP

PDB CCD ID:

A1IQX

Number of entries in BioLiP:

Chemical formula:

C8 H12 N4 O3

InChI:

InChI=1S/C8H12N4O3/c9-6(8(14)15)1-5-2-12(4-11-5)3-7(10)13/h2,4,6H,1,3,9H2,(H2,10,13)(H,14,15)/t6-/m0/s1

InChIKey:

YMBDHBKBPWARBP-LURJTMIESA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH](Cc1cn(CC(N)=O)cn1)C(O)=O
CACTVS 3.385	N[C@@H](Cc1cn(CC(N)=O)cn1)C(O)=O
OpenEye OEToolkits 2.0.7	c1c(ncn1CC(=O)N)CC(C(=O)O)N
OpenEye OEToolkits 2.0.7	c1c(ncn1CC(=O)N)C[C@@H](C(=O)O)N

Name:

NE2-acetamide-histidine;
(2~{S})-2-azanyl-3-[1-(2-azanyl-2-oxidanylidene-ethyl)imidazol-4-yl]propanoic acid;
NE2-ethanamide-histidine

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).