Chemical Components in the PDB

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3VU : Summary

Code

3VU

One-letter code

X

Molecule 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

Systematic names

ProgramVersionName
ACDLabs 12.01 {(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
OpenEye OEToolkits 1.9.2 2-[(3R)-6-[(3-azanyl-1,2,4-thiadiazol-5-yl)oxy]-4,5-dimethyl-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]ethanoic acid

Formula

C13 H14 B N3 O5 S

Formal charge

0

Molecular weight

335.143 Da

SMILES

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

IUPAC 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

IUPAC InChI key

CXFHZAGALDYYDH-SECBINFHSA-N
3VU

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-11-19

Last modified at

2015-07-31

Status

Released

Obsoleted

Not Assigned