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R3Z : Summary

Code

R3Z

One-letter code

X

Molecule name

1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-ylmethyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4(1H,3H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-ylmethyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.7.6 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-oxidanyl-thieno[3,2-d]pyrimidine-2,4-dione

Formula

C15 H12 N2 O5 S

Formal charge

0

Molecular weight

332.331 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccc2c(c1)OCC(O2)CN4c3ccsc3C(=O)N(C4=O)O
SMILES CACTVS 3.385 ON1C(=O)N(C[CH]2COc3ccccc3O2)c4ccsc4C1=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)OCC(O2)CN3c4ccsc4C(=O)N(C3=O)O
Canonical SMILES CACTVS 3.385 ON1C(=O)N(C[C@H]2COc3ccccc3O2)c4ccsc4C1=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)OC[C@@H](O2)CN3c4ccsc4C(=O)N(C3=O)O

IUPAC InChI

InChI=1S/C15H12N2O5S/c18-14-13-10(5-6-23-13)16(15(19)17(14)20)7-9-8-21-11-3-1-2-4-12(11)22-9/h1-6,9,20H,7-8H2/t9-/m0/s1

IUPAC InChI key

MXQGCMQXTPTJJT-VIFPVBQESA-N
R3Z

wwPDB Information

Atom count

35 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-02-04

Last modified at

2016-08-12

Status

Released

Obsoleted

Not Assigned