Chemical Components in the PDB

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QEO : Summary

Code

QEO

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-7-beta-D-ribofuranosyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
OpenEye OEToolkits 2.0.7 2-azanyl-5-[[[(1~{S},4~{S},5~{R})-4,5-bis(oxidanyl)cyclopent-2-en-1-yl]amino]methyl]-7-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-3~{H}-pyrrolo[2,3-d]pyrimidin-4-one

Formula

C17 H23 N5 O7

Formal charge

0

Molecular weight

409.394 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1C=CC(NCc2cn(c3N=C(N)NC(=O)c32)C2OC(CO)C(O)C2O)C1O
SMILES CACTVS 3.385 NC1=Nc2n(cc(CN[CH]3C=C[CH](O)[CH]3O)c2C(=O)N1)[CH]4O[CH](CO)[CH](O)[CH]4O
SMILES OpenEye OEToolkits 2.0.7 c1c(c2c(n1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N)CNC4C=CC(C4O)O
Canonical SMILES CACTVS 3.385 NC1=Nc2n(cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c2C(=O)N1)[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N)CN[C@H]4C=C[C@@H]([C@@H]4O)O

IUPAC InChI

InChI=1S/C17H23N5O7/c18-17-20-14-10(15(28)21-17)6(3-19-7-1-2-8(24)11(7)25)4-22(14)16-13(27)12(26)9(5-23)29-16/h1-2,4,7-9,11-13,16,19,23-27H,3,5H2,(H3,18,20,21,28)/t7-,8-,9+,11+,12+,13+,16+/m0/s1

IUPAC InChI key

QQXQGKSPIMGUIZ-AEZJAUAXSA-N
QEO

wwPDB Information

Atom count

52 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-22

Last modified at

2022-12-16

Status

Released

Obsoleted

Not Assigned