Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

EXI : Summary

Code

EXI

One-letter code

X

Molecule name

N1-(5-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyridin-3-yl)-N1,N2-dimethylethane-1,2-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 N'-[5-[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]pyridin-3-yl]-N,N'-dimethyl-ethane-1,2-diamine

Formula

C17 H25 N5

Formal charge

0

Molecular weight

299.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)CCc2cc(cnc2)N(C)CCNC
Canonical SMILES CACTVS 3.385 CNCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)CCc2cc(cnc2)N(C)CCNC

IUPAC InChI

InChI=1S/C17H25N5/c1-13-8-15(21-17(18)9-13)5-4-14-10-16(12-20-11-14)22(3)7-6-19-2/h8-12,19H,4-7H2,1-3H3,(H2,18,21)

IUPAC InChI key

BAILAIZRWKFZJT-UHFFFAOYSA-N
EXI

wwPDB Information

Atom count

47 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-23

Last modified at

2015-06-19

Status

Released

Obsoleted

Not Assigned