Chemical Components in the PDB

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KTZ : Summary

Code

KTZ

One-letter code

X

Molecule name

N4,N4-dimethyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~4~,N~4~-dimethyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.9.2 N4,N4-dimethyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

Formula

C20 H19 N5

Formal charge

0

Molecular weight

329.398 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c3c(c(nc1N)N(C)C)c(c(c2ccccc2)n3)c4ccccc4
SMILES CACTVS 3.385 CN(C)c1nc(N)nc2[nH]c(c3ccccc3)c(c4ccccc4)c12
SMILES OpenEye OEToolkits 1.9.2 CN(C)c1c2c(c([nH]c2nc(n1)N)c3ccccc3)c4ccccc4
Canonical SMILES CACTVS 3.385 CN(C)c1nc(N)nc2[nH]c(c3ccccc3)c(c4ccccc4)c12
Canonical SMILES OpenEye OEToolkits 1.9.2 CN(C)c1c2c(c([nH]c2nc(n1)N)c3ccccc3)c4ccccc4

IUPAC InChI

InChI=1S/C20H19N5/c1-25(2)19-16-15(13-9-5-3-6-10-13)17(14-11-7-4-8-12-14)22-18(16)23-20(21)24-19/h3-12H,1-2H3,(H3,21,22,23,24)

IUPAC InChI key

DDOAMBAFKLSUFY-UHFFFAOYSA-N
KTZ

wwPDB Information

Atom count

44 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-16

Last modified at

2015-01-16

Status

Released

Obsoleted

Not Assigned