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45O : Summary

Code

45O

One-letter code

X

Molecule name

6-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl}-N,N-dimethyl-1,3,5-triazine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl}-N,N-dimethyl-1,3,5-triazine-2,4-diamine
OpenEye OEToolkits 1.9.2 6-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-N4,N4-dimethyl-1,3,5-triazine-2,4-diamine

Formula

C13 H24 N6

Formal charge

0

Molecular weight

264.37 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(nc(nc1N(C)C)N)CN2CC(CC(C2)C)C
SMILES CACTVS 3.385 C[CH]1C[CH](C)CN(C1)Cc2nc(N)nc(n2)N(C)C
SMILES OpenEye OEToolkits 1.9.2 CC1CC(CN(C1)Cc2nc(nc(n2)N(C)C)N)C
Canonical SMILES CACTVS 3.385 C[C@H]1C[C@@H](C)CN(C1)Cc2nc(N)nc(n2)N(C)C
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@@H]1C[C@@H](CN(C1)Cc2nc(nc(n2)N(C)C)N)C

IUPAC InChI

InChI=1S/C13H24N6/c1-9-5-10(2)7-19(6-9)8-11-15-12(14)17-13(16-11)18(3)4/h9-10H,5-8H2,1-4H3,(H2,14,15,16,17)/t9-,10+

IUPAC InChI key

XCUJQKCZUHQRMB-AOOOYVTPSA-N
45O

wwPDB Information

Atom count

43 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-10

Last modified at

2016-02-12

Status

Released

Obsoleted

Not Assigned