BioLiP

PDB

BioLiP

PDB CCD ID:

KDZ

Number of entries in BioLiP:

Chemical formula:

C16 H16 B O5 S

InChI:

InChI=1S/C16H16BO5S/c18-16(19)13-8-4-7-12-9-14(17(20,21)22-15(12)13)23-10-11-5-2-1-3-6-11/h1-8,14,20-21H,9-10H2,(H,18,19)/q-1/t14-/m0/s1

InChIKey:

NCOFNSDHLWCKKT-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[B-]1(C(Cc2cccc(c2O1)C(=O)O)SCc3ccccc3)(O)O
OpenEye OEToolkits 2.0.7	[B-]1([C@H](Cc2cccc(c2O1)C(=O)O)SCc3ccccc3)(O)O
CACTVS 3.385	OC(=O)c1cccc2C[CH](SCc3ccccc3)[B-](O)(O)Oc12
CACTVS 3.385	OC(=O)c1cccc2C[C@H](SCc3ccccc3)[B-](O)(O)Oc12

Name:

(3~{R})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-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).