BioLiP

PDB

BioLiP

PDB CCD ID:

PVH

Number of entries in BioLiP:

Chemical formula:

C7 H12 N3 O2

InChI:

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

InChIKey:

BXRMEWOQUXOLDH-LURJTMIESA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COC(=O)C(Cc1c[nH]c[nH+]1)N
OpenEye OEToolkits 1.5.0	COC(=O)[C@H](Cc1c[nH]c[nH+]1)N
CACTVS 3.341	COC(=O)[CH](N)Cc1c[nH]c[nH+]1
CACTVS 3.341	COC(=O)[C@@H](N)Cc1c[nH]c[nH+]1
ACDLabs 10.04	O=C(OC)C(N)Cc1cnc[nH+]1

Name:

HISTIDINE-METHYL-ESTER

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).