BioLiP

PDB

BioLiP

PDB CCD ID:

IC6

Number of entries in BioLiP:

Chemical formula:

C18 H23 N3 O3

InChI:

InChI=1S/C18H23N3O3/c22-17(9-5-2-6-11-21-12-10-19-14-21)20-16(18(23)24)13-15-7-3-1-4-8-15/h1,3-4,7-8,10,12,14,16H,2,5-6,9,11,13H2,(H,20,22)(H,23,24)/t16-/m0/s1

InChIKey:

OYGVDLQSBSMVFU-INIZCTEOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[CH](Cc1ccccc1)NC(=O)CCCCCn2ccnc2
CACTVS 3.385	OC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCn2ccnc2
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CC(C(=O)O)NC(=O)CCCCCn2ccnc2
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCCCCn2ccnc2

Name:

(2S)-2-(6-imidazol-1-ylhexanoylamino)-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).