BioLiP

PDB

BioLiP

PDB CCD ID:

E9V

Number of entries in BioLiP:

Chemical formula:

C7 H11 N3 O2

InChI:

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

InChIKey:

CYZKJBZEIFWZSR-LURJTMIESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN[C@@H](Cc1[nH]cnc1)C(O)=O
ACDLabs 12.01	CNC(Cc1cnc[NH]1)C(=O)O
OpenEye OEToolkits 2.0.7	CNC(Cc1cnc[nH]1)C(=O)O
CACTVS 3.385	CN[CH](Cc1[nH]cnc1)C(O)=O
OpenEye OEToolkits 2.0.7	CN[C@@H](Cc1cnc[nH]1)C(=O)O

Name:

N-methyl-L-histidine

ChEMBL:

CHEMBL1229144

ZINC:

ZINC000000901700

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).