Chemical Components in the PDB

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1Q6 : Summary

Code

1Q6

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 6,6'-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)
OpenEye OEToolkits 1.7.6 6-[[(2S)-3-azanyl-2-[(6-azanyl-4-methyl-pyridin-2-yl)methoxy]propoxy]methyl]-4-methyl-pyridin-2-amine

Formula

C17 H25 N5 O2

Formal charge

0

Molecular weight

331.413 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(N)cc(cc1COCC(OCc2nc(N)cc(c2)C)CN)C
SMILES CACTVS 3.370 Cc1cc(N)nc(COC[CH](CN)OCc2cc(C)cc(N)n2)c1
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)COCC(CN)OCc2cc(cc(n2)N)C
Canonical SMILES CACTVS 3.370 Cc1cc(N)nc(COC[C@H](CN)OCc2cc(C)cc(N)n2)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)COC[C@H](CN)OCc2cc(cc(n2)N)C

IUPAC InChI

InChI=1S/C17H25N5O2/c1-11-3-13(21-16(19)5-11)8-23-10-15(7-18)24-9-14-4-12(2)6-17(20)22-14/h3-6,15H,7-10,18H2,1-2H3,(H2,19,21)(H2,20,22)/t15-/m0/s1

IUPAC InChI key

FVCUZJIKIIWHJD-HNNXBMFYSA-N
1Q6

wwPDB Information

Atom count

49 (24 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