Chemical Components in the PDB

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Q14 : Summary

Code

Q14

One-letter code

X

Molecule name

6-[({(2S)-1-amino-4-[(6-amino-4-methylpyridin-2-yl)methoxy]butan-2-yl}oxy)methyl]-4-methylpyridin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[({(2S)-1-amino-4-[(6-amino-4-methylpyridin-2-yl)methoxy]butan-2-yl}oxy)methyl]-4-methylpyridin-2-amine
OpenEye OEToolkits 1.7.6 6-[[(3S)-4-azanyl-3-[(6-azanyl-4-methyl-pyridin-2-yl)methoxy]butoxy]methyl]-4-methyl-pyridin-2-amine

Formula

C18 H27 N5 O2

Formal charge

0

Molecular weight

345.439 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(N)cc(cc1COCCC(OCc2nc(N)cc(c2)C)CN)C
SMILES CACTVS 3.370 Cc1cc(N)nc(COCC[CH](CN)OCc2cc(C)cc(N)n2)c1
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)COCCC(CN)OCc2cc(cc(n2)N)C
Canonical SMILES CACTVS 3.370 Cc1cc(N)nc(COCC[C@@H](CN)OCc2cc(C)cc(N)n2)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)COCC[C@@H](CN)OCc2cc(cc(n2)N)C

IUPAC InChI

InChI=1S/C18H27N5O2/c1-12-5-14(22-17(20)7-12)10-24-4-3-16(9-19)25-11-15-6-13(2)8-18(21)23-15/h5-8,16H,3-4,9-11,19H2,1-2H3,(H2,20,22)(H2,21,23)/t16-/m0/s1

IUPAC InChI key

ZLWWYKPNQBCOKF-INIZCTEOSA-N
Q14

wwPDB Information

Atom count

52 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-25

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned