Chemical Components in the PDB

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6LP : Summary

Code

6LP

One-letter code

X

Molecule name

N~1~-(4-{2-[(3-chlorophenyl)amino]pyrimidin-4-yl}pyridin-2-yl)ethane-1,2-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~1~-(4-{2-[(3-chlorophenyl)amino]pyrimidin-4-yl}pyridin-2-yl)ethane-1,2-diamine
OpenEye OEToolkits 2.0.4 ~{N}'-[4-[2-[(3-chlorophenyl)amino]pyrimidin-4-yl]pyridin-2-yl]ethane-1,2-diamine

Formula

C17 H17 Cl N6

Formal charge

0

Molecular weight

340.81 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(nc(ncc1)Nc2cc(ccc2)Cl)c3cc(ncc3)NCCN
SMILES CACTVS 3.385 NCCNc1cc(ccn1)c2ccnc(Nc3cccc(Cl)c3)n2
SMILES OpenEye OEToolkits 2.0.4 c1cc(cc(c1)Cl)Nc2nccc(n2)c3ccnc(c3)NCCN
Canonical SMILES CACTVS 3.385 NCCNc1cc(ccn1)c2ccnc(Nc3cccc(Cl)c3)n2
Canonical SMILES OpenEye OEToolkits 2.0.4 c1cc(cc(c1)Cl)Nc2nccc(n2)c3ccnc(c3)NCCN

IUPAC InChI

InChI=1S/C17H17ClN6/c18-13-2-1-3-14(11-13)23-17-22-8-5-15(24-17)12-4-7-20-16(10-12)21-9-6-19/h1-5,7-8,10-11H,6,9,19H2,(H,20,21)(H,22,23,24)

IUPAC InChI key

OGZKVNUWPYUXNL-UHFFFAOYSA-N
6LP

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-02

Last modified at

2016-05-13

Status

Released

Obsoleted

Not Assigned