BioLiP

PDB

BioLiP

PDB CCD ID:

IRV

Number of entries in BioLiP:

Chemical formula:

C17 H21 N3 O3

InChI:

InChI=1S/C17H21N3O3/c21-16(8-4-5-10-20-11-9-18-13-20)19-15(17(22)23)12-14-6-2-1-3-7-14/h1-3,6-7,9,11,13,15H,4-5,8,10,12H2,(H,19,21)(H,22,23)/t15-/m0/s1

InChIKey:

XWFLBNSJOTZCGC-HNNXBMFYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[CH](Cc1ccccc1)NC(=O)CCCCn2ccnc2
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CC(C(=O)O)NC(=O)CCCCn2ccnc2
CACTVS 3.385	OC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCn2ccnc2
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCCCn2ccnc2

Name:

(2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-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).