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JMQ : Summary

Code

JMQ

One-letter code

X

Molecule name

7-(((2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl)methyl)-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 7-{[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
OpenEye OEToolkits 1.7.0 7-[[(1S,2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

Formula

C12 H16 N4 O4

Formal charge

0

Molecular weight

280.28 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2NC=Nc1c(cnc12)CN3C(C(O)C(O)C3)CO
SMILES CACTVS 3.370 OC[CH]1[CH](O)[CH](O)CN1Cc2c[nH]c3C(=O)NC=Nc23
SMILES OpenEye OEToolkits 1.7.0 c1c(c2c([nH]1)C(=O)NC=N2)CN3CC(C(C3CO)O)O
Canonical SMILES CACTVS 3.370 OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc2c[nH]c3C(=O)NC=Nc23
Canonical SMILES OpenEye OEToolkits 1.7.0 c1c(c2c([nH]1)C(=O)NC=N2)C[N@]3C[C@@H]([C@@H]([C@H]3CO)O)O

IUPAC InChI

InChI=1S/C12H16N4O4/c17-4-7-11(19)8(18)3-16(7)2-6-1-13-10-9(6)14-5-15-12(10)20/h1,5,7-8,11,13,17-19H,2-4H2,(H,14,15,20)/t7-,8+,11-/m1/s1

IUPAC InChI key

OKGGSJRJIFFOGK-VHSKPIJISA-N
JMQ

wwPDB Information

Atom count

36 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-02

Last modified at

2011-11-17

Status

Released

Obsoleted

Not Assigned