Chemical Components in the PDB

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Q13 : Summary

Code

Q13

One-letter code

X

Molecule name

6,6'-{[(2S,3S)-2-aminobutane-1,3-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)

Systematic names

ProgramVersionName
ACDLabs 12.01 6,6'-{[(2S,3S)-2-aminobutane-1,3-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)
OpenEye OEToolkits 1.7.6 6-[[(2S,3S)-2-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(cc1COCC(N)C(OCc2nc(N)cc(c2)C)C)C
SMILES CACTVS 3.370 C[CH](OCc1cc(C)cc(N)n1)[CH](N)COCc2cc(C)cc(N)n2
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)COCC(C(C)OCc2cc(cc(n2)N)C)N
Canonical SMILES CACTVS 3.370 C[C@H](OCc1cc(C)cc(N)n1)[C@@H](N)COCc2cc(C)cc(N)n2
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)COC[C@@H]([C@H](C)OCc2cc(cc(n2)N)C)N

IUPAC InChI

InChI=1S/C18H27N5O2/c1-11-4-14(22-17(20)6-11)8-24-10-16(19)13(3)25-9-15-5-12(2)7-18(21)23-15/h4-7,13,16H,8-10,19H2,1-3H3,(H2,20,22)(H2,21,23)/t13-,16-/m0/s1

IUPAC InChI key

BGQWILAWEWZMTG-BBRMVZONSA-N
Q13

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