Chemical Components in the PDB

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QEI : Summary

Code

QEI

One-letter code

X

Molecule name

2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one

Synonyms

queuine

Systematic names

ProgramVersionName
ACDLabs 10.04 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
OpenEye OEToolkits 1.5.0 2-amino-5-[[[(1S,4S,5R)-4,5-dihydroxy-1-cyclopent-2-enyl]amino]methyl]-3,7-dihydropyrrolo[3,2-e]pyrimidin-4-one

Formula

C12 H15 N5 O3

Formal charge

0

Molecular weight

277.279 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c2c(cnc2N=C(N1)N)CNC3C=CC(O)C3O
SMILES CACTVS 3.341 NC1=Nc2[nH]cc(CN[CH]3C=C[CH](O)[CH]3O)c2C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 c1c(c2c([nH]1)N=C(NC2=O)N)CNC3C=CC(C3O)O
Canonical SMILES CACTVS 3.341 NC1=Nc2[nH]cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(c2c([nH]1)N=C(NC2=O)N)CN[C@H]3C=C[C@@H]([C@@H]3O)O

IUPAC InChI

InChI=1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/t6-,7-,9+/m0/s1

IUPAC InChI key

WYROLENTHWJFLR-ACLDMZEESA-N
QEI

wwPDB Information

Atom count

35 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-12-13

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned