Chemical Components in the PDB

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7S7 : Summary

Code

7S7

One-letter code

X

Molecule name

6-(3-amino-2-(6-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-2-yl)propyl)-4-methylpyridin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[(2R)-3-amino-2-{6-[2-(6-amino-4-methylpyridin-2-yl)ethyl]pyridin-2-yl}propyl]-4-methylpyridin-2-amine
OpenEye OEToolkits 1.7.6 6-[2-[6-[(2R)-1-azanyl-3-(6-azanyl-4-methyl-pyridin-2-yl)propan-2-yl]pyridin-2-yl]ethyl]-4-methyl-pyridin-2-amine

Formula

C22 H28 N6

Formal charge

0

Molecular weight

376.498 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(N)cc(cc1CCc2nc(ccc2)C(Cc3nc(N)cc(c3)C)CN)C
SMILES CACTVS 3.385 Cc1cc(N)nc(CCc2cccc(n2)[CH](CN)Cc3cc(C)cc(N)n3)c1
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)CCc2cccc(n2)C(Cc3cc(cc(n3)N)C)CN
Canonical SMILES CACTVS 3.385 Cc1cc(N)nc(CCc2cccc(n2)[C@@H](CN)Cc3cc(C)cc(N)n3)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)CCc2cccc(n2)[C@H](Cc3cc(cc(n3)N)C)CN

IUPAC InChI

InChI=1S/C22H28N6/c1-14-8-18(27-21(24)10-14)7-6-17-4-3-5-20(26-17)16(13-23)12-19-9-15(2)11-22(25)28-19/h3-5,8-11,16H,6-7,12-13,23H2,1-2H3,(H2,24,27)(H2,25,28)/t16-/m1/s1

IUPAC InChI key

HDTLSUGSWFASAI-MRXNPFEDSA-N
7S7

wwPDB Information

Atom count

56 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-15

Last modified at

2014-05-02

Status

Released

Obsoleted

Not Assigned