Chemical Components in the PDB

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KUP : Summary

Code

KUP

One-letter code

X

Molecule name

5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
OpenEye OEToolkits 2.0.6 5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine

Formula

C13 H16 N4 O2

Formal charge

0

Molecular weight

260.292 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Nc2ncc(Cc1ccc(c(OC)c1)OC)c(n2)N
SMILES CACTVS 3.385 COc1ccc(Cc2cnc(N)nc2N)cc1OC
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1OC)Cc2cnc(nc2N)N
Canonical SMILES CACTVS 3.385 COc1ccc(Cc2cnc(N)nc2N)cc1OC
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1OC)Cc2cnc(nc2N)N

IUPAC InChI

InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)

IUPAC InChI key

LDBTVAXGKYIFHO-UHFFFAOYSA-N
KUP

wwPDB Information

Atom count

35 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-16

Last modified at

2019-07-12

Status

Released

Obsoleted

Not Assigned