BioLiP

PDB

BioLiP

PDB CCD ID:

YDB

Number of entries in BioLiP:

Chemical formula:

C9 H12 B N7 O5 S2

InChI:

InChI=1S/C9H12BN7O5S2/c11-8-14-15-9(24-8)23-3-6(18)12-5(10(21)22)2-17-1-4(7(19)20)13-16-17/h1,5,21-22H,2-3H2,(H2,11,14)(H,12,18)(H,19,20)/t5-/m0/s1

InChIKey:

JADCONPWNUDUNV-YFKPBYRVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1sc(SCC(=O)N[C@@H](Cn2cc(nn2)C(O)=O)B(O)O)nn1
OpenEye OEToolkits 2.0.7	B(C(Cn1cc(nn1)C(=O)O)NC(=O)CSc2nnc(s2)N)(O)O
OpenEye OEToolkits 2.0.7	B([C@H](Cn1cc(nn1)C(=O)O)NC(=O)CSc2nnc(s2)N)(O)O
ACDLabs 12.01	O=C(CSc1nnc(N)s1)NC(Cn1cc(nn1)C(=O)O)B(O)O
CACTVS 3.385	Nc1sc(SCC(=O)N[CH](Cn2cc(nn2)C(O)=O)B(O)O)nn1

Name:

1-[(2R)-2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-2-boronoethyl]-1H-1,2,3-triazole-4-carboxylic 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).