BioLiP

PDB

BioLiP

PDB CCD ID:

AVI

Number of entries in BioLiP:

Chemical formula:

C8 H13 N3 O2

InChI:

InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1

InChIKey:

IMOBSLOLPCWZKQ-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)[CH](Cc1c[nH]cn1)C(O)=O
OpenEye OEToolkits 1.9.2	CN(C)[C@@H](Cc1c[nH]cn1)C(=O)O
ACDLabs 12.01	O=C(O)C(N(C)C)Cc1ncnc1
OpenEye OEToolkits 1.9.2	CN(C)C(Cc1c[nH]cn1)C(=O)O
CACTVS 3.385	CN(C)[C@@H](Cc1c[nH]cn1)C(O)=O

Name:

N,N-dimethyl-L-histidine

ZINC:

ZINC000005887755

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).