BioLiP

PDB

BioLiP

PDB CCD ID:

J3T

Number of entries in BioLiP:

Chemical formula:

C10 H11 B N2 O4 S

InChI:

InChI=1S/C10H11BN2O4S/c12-10(13)18-5-6-1-3-7(4-2-6)11-16-8(14)9(15)17-11/h1-4,8,14H,5H2,(H3,12,13)/t8-/m0/s1

InChIKey:

OMOMPYVBIXPZLY-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	[H]/N=C(/N)\SCc1ccc(cc1)B2O[C@@H](C(=O)O2)O
CACTVS 3.385	NC(=N)SCc1ccc(cc1)B2O[C@H](O)C(=O)O2
OpenEye OEToolkits 2.0.6	B1(OC(C(=O)O1)O)c2ccc(cc2)CSC(=N)N
CACTVS 3.385	NC(=N)SCc1ccc(cc1)B2O[CH](O)C(=O)O2

Name:

[4-[(4~{S})-4-oxidanyl-5-oxidanylidene-1,3,2-dioxaborolan-2-yl]phenyl]methyl carbamimidothioate

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).