Chemical Components in the PDB

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JNI : Summary

Code

JNI

One-letter code

X

Molecule name

~{N}4-(phenylmethyl)-~{N}4-[2-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]phenyl]pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}4-(phenylmethyl)-~{N}4-[2-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]phenyl]pyrimidine-2,4-diamine

Formula

C31 H30 N8

Formal charge

0

Molecular weight

514.624 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1nccc(n1)N(Cc2ccccc2)c3ccccc3c4cccc(c4)c5cnc(nc5)N6CCNCC6
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CN(c2ccccc2c3cccc(c3)c4cnc(nc4)N5CCNCC5)c6ccnc(n6)N
Canonical SMILES CACTVS 3.385 Nc1nccc(n1)N(Cc2ccccc2)c3ccccc3c4cccc(c4)c5cnc(nc5)N6CCNCC6
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CN(c2ccccc2c3cccc(c3)c4cnc(nc4)N5CCNCC5)c6ccnc(n6)N

IUPAC InChI

InChI=1S/C31H30N8/c32-30-34-14-13-29(37-30)39(22-23-7-2-1-3-8-23)28-12-5-4-11-27(28)25-10-6-9-24(19-25)26-20-35-31(36-21-26)38-17-15-33-16-18-38/h1-14,19-21,33H,15-18,22H2,(H2,32,34,37)

IUPAC InChI key

FRBABIFCTILEGV-UHFFFAOYSA-N
JNI

wwPDB Information

Atom count

69 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-12

Last modified at

2017-03-24

Status

Released

Obsoleted

Not Assigned