BioLiP

PDB

BioLiP

PDB CCD ID:

8V0

Number of entries in BioLiP:

Chemical formula:

C9 H14 N4 O3

InChI:

InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1

InChIKey:

CQOVPNPJLQNMDC-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN
CACTVS 3.385	NCCC(=O)N[CH](Cc1c[nH]cn1)C(O)=O
CACTVS 3.385	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O
OpenEye OEToolkits 2.0.6	c1c(nc[nH]1)CC(C(=O)O)NC(=O)CCN

Name:

(2~{S})-2-(3-azanylpropanoylamino)-3-(1~{H}-imidazol-4-yl)propanoic acid

ChEMBL:

CHEMBL242948

DrugBank:

DB11695

ZINC:

ZINC000002040854

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).