BioLiP

PDB

BioLiP

PDB CCD ID:

HS9

Number of entries in BioLiP:

Chemical formula:

C7 H12 N4 O

InChI:

InChI=1S/C7H12N4O/c1-9-6(7(8)12)2-5-3-10-4-11-5/h3-4,6,9H,2H2,1H3,(H2,8,12)(H,10,11)/t6-/m0/s1

InChIKey:

IKHTZFHDCRBHBJ-LURJTMIESA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(N)C(NC)Cc1ncnc1
CACTVS 3.352	CN[CH](Cc1c[nH]cn1)C(N)=O
OpenEye OEToolkits 1.6.1	CN[C@@H](Cc1c[nH]cn1)C(=O)N
CACTVS 3.352	CN[C@@H](Cc1c[nH]cn1)C(N)=O
OpenEye OEToolkits 1.6.1	CNC(Cc1c[nH]cn1)C(=O)N

Name:

N-ALPHA-METHYL-L-HISTIDINAMIDE;
N-METHYL-L-HISTIDINAMIDE

ZINC:

ZINC000058632112

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).