BioLiP

PDB

BioLiP

PDB CCD ID:

3VU

Number of entries in BioLiP:

Chemical formula:

C13 H14 B N3 O5 S

InChI:

InChI=1S/C13H14BN3O5S/c1-5-6(2)11-7(14(20)22-9(11)4-10(18)19)3-8(5)21-13-16-12(15)17-23-13/h3,9,20H,4H2,1-2H3,(H2,15,17)(H,18,19)/t9-/m1/s1

InChIKey:

CXFHZAGALDYYDH-SECBINFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1c(C)c2[CH](CC(O)=O)OB(O)c2cc1Oc3snc(N)n3
OpenEye OEToolkits 1.9.2	B1(c2cc(c(c(c2[C@H](O1)CC(=O)O)C)C)Oc3nc(ns3)N)O
ACDLabs 12.01	O=C(O)CC3OB(O)c2cc(Oc1nc(ns1)N)c(c(c23)C)C
CACTVS 3.385	Cc1c(C)c2[C@@H](CC(O)=O)OB(O)c2cc1Oc3snc(N)n3
OpenEye OEToolkits 1.9.2	B1(c2cc(c(c(c2C(O1)CC(=O)O)C)C)Oc3nc(ns3)N)O

Name:

{(3R)-6-[(3-amino-1,2,4-thiadiazol-5-yl)oxy]-1-hydroxy-4,5-dimethyl-1,3-dihydro-2,1-benzoxaborol-3-yl}acetic acid

ChEMBL:

CHEMBL4470848

ZINC:

ZINC000263620333

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).