BioLiP

PDB

BioLiP

PDB CCD ID:

FHT

Number of entries in BioLiP:

Chemical formula:

C10 H11 Br N7 O2

InChI:

InChI=1S/C10H10BrN7O2/c11-6-3-1-5(2-4-6)9(19)13-7(10(20)14-12)8-15-17-18-16-8/h1-4,7H,12H2,(H,13,19)(H,14,20)(H,15,16,17,18)/p+1/t7-/m1/s1

InChIKey:

UZGSPOKOIKICEW-SSDOTTSWSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1C(=O)N[C@H](c2n[nH]nn2)C(=O)N[NH3+])Br
OpenEye OEToolkits 2.0.6	c1cc(ccc1C(=O)NC(c2n[nH]nn2)C(=O)N[NH3+])Br
CACTVS 3.385	[NH3+]NC(=O)[CH](NC(=O)c1ccc(Br)cc1)c2n[nH]nn2
CACTVS 3.385	[NH3+]NC(=O)[C@H](NC(=O)c1ccc(Br)cc1)c2n[nH]nn2

Name:

[[(2~{R})-2-[(4-bromophenyl)carbonylamino]-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).