Chemical Components in the PDB

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YF3 : Summary

Code

YF3

One-letter code

X

Molecule name

2-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}PROPANE-1-THIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino}propane-1-thiol
OpenEye OEToolkits 1.5.0 2-[(4-amino-2-methyl-pyrimidin-5-yl)methylamino]propane-1-thiol

Formula

C9 H16 N4 S

Formal charge

0

Molecular weight

212.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c(N)c(cnc1C)CNC(C)CS
SMILES CACTVS 3.341 C[CH](CS)NCc1cnc(C)nc1N
SMILES OpenEye OEToolkits 1.5.0 Cc1ncc(c(n1)N)CNC(C)CS
Canonical SMILES CACTVS 3.341 C[C@@H](CS)NCc1cnc(C)nc1N
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ncc(c(n1)N)CNC(C)CS

IUPAC InChI

InChI=1S/C9H16N4S/c1-6(5-14)11-3-8-4-12-7(2)13-9(8)10/h4,6,11,14H,3,5H2,1-2H3,(H2,10,12,13)

IUPAC InChI key

BGGAKPFEDJLRDQ-UHFFFAOYSA-N
YF3

wwPDB Information

Atom count

30 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-07-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned