BioLiP

PDB

BioLiP

PDB CCD ID:

OYL

Number of entries in BioLiP:

Chemical formula:

C8 H13 N3 O2

InChI:

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

InChIKey:

OAXCYOTUTFGTCJ-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCn1cnc(C[CH](N)C(O)=O)c1
ACDLabs 12.01	O=C(O)C(N)Cc1ncn(c1)CC
OpenEye OEToolkits 1.9.2	CCn1cc(nc1)CC(C(=O)O)N
OpenEye OEToolkits 1.9.2	CCn1cc(nc1)C[C@@H](C(=O)O)N
CACTVS 3.385	CCn1cnc(C[C@H](N)C(O)=O)c1

Name:

1-ethyl-L-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).