Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

9CH : Summary

Code

9CH

One-letter code

X

Molecule name

7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-yl-purine-2,6-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-yl-purine-2,6-dione

Formula

C20 H20 Cl2 N8 O3

Formal charge

0

Molecular weight

491.331 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1C(=O)N(C)c2nc(N3CCNCC3)n(Cc4oc(nn4)c5ccc(Cl)c(Cl)c5)c2C1=O
SMILES OpenEye OEToolkits 2.0.6 CN1c2c(n(c(n2)N3CCNCC3)Cc4nnc(o4)c5ccc(c(c5)Cl)Cl)C(=O)N(C1=O)C
Canonical SMILES CACTVS 3.385 CN1C(=O)N(C)c2nc(N3CCNCC3)n(Cc4oc(nn4)c5ccc(Cl)c(Cl)c5)c2C1=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1c2c(n(c(n2)N3CCNCC3)Cc4nnc(o4)c5ccc(c(c5)Cl)Cl)C(=O)N(C1=O)C

IUPAC InChI

InChI=1S/C20H20Cl2N8O3/c1-27-16-15(18(31)28(2)20(27)32)30(19(24-16)29-7-5-23-6-8-29)10-14-25-26-17(33-14)11-3-4-12(21)13(22)9-11/h3-4,9,23H,5-8,10H2,1-2H3

IUPAC InChI key

QXCXMVYVUHVFLP-UHFFFAOYSA-N
9CH

wwPDB Information

Atom count

53 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-06

Last modified at

2018-03-29

Status

Released

Obsoleted

Not Assigned