BioLiP

PDB

BioLiP

PDB CCD ID:

NEM

Number of entries in BioLiP:

Chemical formula:

C7 H11 N3 O2

InChI:

InChI=1/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1/f/h11H

InChIKey:

BRMWTNUJHUMWMS-LBISWHJPDF

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cn1cc(nc1)CC(C(=O)O)N
CACTVS 3.341	Cn1cnc(C[CH](N)C(O)=O)c1
OpenEye OEToolkits 1.5.0	Cn1cc(nc1)C[C@@H](C(=O)O)N
CACTVS 3.341	Cn1cnc(C[C@H](N)C(O)=O)c1
ACDLabs 10.04	O=C(O)C(N)Cc1ncn(c1)C

Name:

NE2-METHYLATED 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).