Chemical Components in the PDB

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553 : Summary

Code

553

One-letter code

X

Molecule name

(7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one

Systematic names

ProgramVersionName
ACDLabs 10.04 (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
OpenEye OEToolkits 1.5.0 (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

Formula

C13 H14 F N5 O

Formal charge

0

Molecular weight

275.282 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c1cc(nc1C(CN2)CCF)c3nc(ncc3)N
SMILES CACTVS 3.341 Nc1nccc(n1)c2[nH]c3[CH](CCF)CNC(=O)c3c2
SMILES OpenEye OEToolkits 1.5.0 c1cnc(nc1c2cc3c([nH]2)C(CNC3=O)CCF)N
Canonical SMILES CACTVS 3.341 Nc1nccc(n1)c2[nH]c3[C@@H](CCF)CNC(=O)c3c2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cnc(nc1c2cc3c([nH]2)[C@H](CNC3=O)CCF)N

IUPAC InChI

InChI=1S/C13H14FN5O/c14-3-1-7-6-17-12(20)8-5-10(18-11(7)8)9-2-4-16-13(15)19-9/h2,4-5,7,18H,1,3,6H2,(H,17,20)(H2,15,16,19)/t7-/m0/s1

IUPAC InChI key

LCBAQTCTQXHTJG-ZETCQYMHSA-N
553

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-07-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned