BioLiP

PDB

BioLiP

PDB CCD ID:

9DK

Number of entries in BioLiP:

Chemical formula:

C10 H15 N3 O3

InChI:

InChI=1S/C10H15N3O3/c1-10(2,9(15)16)8(14)12-4-3-7-5-11-6-13-7/h5-6H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)

InChIKey:

OLRNECHDEZIYJP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)(C(=O)NCCc1c[nH]cn1)C(=O)O
CACTVS 3.385	CC(C)(C(O)=O)C(=O)NCCc1c[nH]cn1

Name:

3-[2-(1~{H}-imidazol-4-yl)ethylamino]-2,2-dimethyl-3-oxidanylidene-propanoic acid

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).