BioLiP

PDB

BioLiP

PDB CCD ID:

FJB

Number of entries in BioLiP:

Chemical formula:

C14 H20 N7 O2

InChI:

InChI=1S/C14H19N7O2/c15-17-14(23)12(13-18-20-21-19-13)16-11(22)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,12H,4-5,8-9,15H2,(H,16,22)(H,17,23)(H,18,19,20,21)/p+1/t12-/m1/s1

InChIKey:

YIHNPEJJALKKOD-GFCCVEGCSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)CCCCC(=O)NC(c2n[nH]nn2)C(=O)N[NH3+]
OpenEye OEToolkits 2.0.6	c1ccc(cc1)CCCCC(=O)N[C@H](c2n[nH]nn2)C(=O)N[NH3+]
CACTVS 3.385	[NH3+]NC(=O)[CH](NC(=O)CCCCc1ccccc1)c2n[nH]nn2
CACTVS 3.385	[NH3+]NC(=O)[C@H](NC(=O)CCCCc1ccccc1)c2n[nH]nn2

Name:

[[(2~{R})-2-(5-phenylpentanoylamino)-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoyl]amino]azanium

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).