BioLiP

PDB

BioLiP

PDB CCD ID:

8V3

Number of entries in BioLiP:

Chemical formula:

C10 H16 N4 O3

InChI:

InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1

InChIKey:

MYYIAHXIVFADCU-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cncc1C[CH](NC(=O)CCN)C(O)=O
OpenEye OEToolkits 2.0.6	Cn1cncc1CC(C(=O)O)NC(=O)CCN
CACTVS 3.385	Cn1cncc1C[C@H](NC(=O)CCN)C(O)=O
OpenEye OEToolkits 2.0.6	Cn1cncc1C[C@@H](C(=O)O)NC(=O)CCN

Name:

(2~{S})-2-(3-azanylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid

ChEMBL:

CHEMBL448301

ZINC:

ZINC000001532910

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).