Chemical Components in the PDB

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K9A : Summary

Code

K9A

One-letter code

X

Molecule name

5-{4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-{4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine
OpenEye OEToolkits 2.0.6 5-[4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine

Formula

C19 H22 N8

Formal charge

0

Molecular weight

362.432 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Nc1ncc(c(n1)N)N2CCN(CC2)c3cc(ccc3)c4cnc(nc4)C
SMILES CACTVS 3.385 Cc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(N)nc4N
SMILES OpenEye OEToolkits 2.0.6 Cc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(nc4N)N
Canonical SMILES CACTVS 3.385 Cc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(N)nc4N
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(nc4N)N

IUPAC InChI

InChI=1S/C19H22N8/c1-13-22-10-15(11-23-13)14-3-2-4-16(9-14)26-5-7-27(8-6-26)17-12-24-19(21)25-18(17)20/h2-4,9-12H,5-8H2,1H3,(H4,20,21,24,25)

IUPAC InChI key

NLZHOJOCWCLWFT-UHFFFAOYSA-N
K9A

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-12

Last modified at

2019-01-18

Status

Released

Obsoleted

Not Assigned