Chemical Components in the PDB

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3D6 : Summary

Code

3D6

One-letter code

X

Molecule name

N~2~-[4-(pyridin-3-yl)benzyl]-L-lysinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-[4-(pyridin-3-yl)benzyl]-L-lysinamide
OpenEye OEToolkits 1.9.2 (2S)-6-azanyl-2-[(4-pyridin-3-ylphenyl)methylamino]hexanamide

Formula

C18 H24 N4 O

Formal charge

0

Molecular weight

312.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N)C(NCc2ccc(c1cccnc1)cc2)CCCCN
SMILES CACTVS 3.385 NCCCC[CH](NCc1ccc(cc1)c2cccnc2)C(N)=O
SMILES OpenEye OEToolkits 1.9.2 c1cc(cnc1)c2ccc(cc2)CNC(CCCCN)C(=O)N
Canonical SMILES CACTVS 3.385 NCCCC[C@H](NCc1ccc(cc1)c2cccnc2)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(cnc1)c2ccc(cc2)CN[C@@H](CCCCN)C(=O)N

IUPAC InChI

InChI=1S/C18H24N4O/c19-10-2-1-5-17(18(20)23)22-12-14-6-8-15(9-7-14)16-4-3-11-21-13-16/h3-4,6-9,11,13,17,22H,1-2,5,10,12,19H2,(H2,20,23)/t17-/m0/s1

IUPAC InChI key

KSWNFCZKQDWGEE-KRWDZBQOSA-N
3D6

wwPDB Information

Atom count

47 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-28

Last modified at

2015-05-08

Status

Released

Obsoleted

Not Assigned