Chemical Components in the PDB

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AUE : Summary

Code

AUE

One-letter code

X

Molecule name

6-(3-chlorophenyl)pteridine-2,4,7-triamine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(3-chlorophenyl)pteridine-2,4,7-triamine
OpenEye OEToolkits 2.0.4 6-(3-chlorophenyl)pteridine-2,4,7-triamine

Formula

C12 H10 Cl N7

Formal charge

0

Molecular weight

287.708 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(N)nc2c(c1N)nc(c(n2)N)c3cccc(c3)Cl
SMILES CACTVS 3.385 Nc1nc(N)c2nc(c(N)nc2n1)c3cccc(Cl)c3
SMILES OpenEye OEToolkits 2.0.4 c1cc(cc(c1)Cl)c2c(nc3c(n2)c(nc(n3)N)N)N
Canonical SMILES CACTVS 3.385 Nc1nc(N)c2nc(c(N)nc2n1)c3cccc(Cl)c3
Canonical SMILES OpenEye OEToolkits 2.0.4 c1cc(cc(c1)Cl)c2c(nc3c(n2)c(nc(n3)N)N)N

IUPAC InChI

InChI=1S/C12H10ClN7/c13-6-3-1-2-5(4-6)7-9(14)18-11-8(17-7)10(15)19-12(16)20-11/h1-4H,(H6,14,15,16,18,19,20)

IUPAC InChI key

ZWNKKZSRANLVEW-UHFFFAOYSA-N
AUE

wwPDB Information

Atom count

30 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-02-29

Last modified at

2016-04-08

Status

Released

Obsoleted

Not Assigned