Chemical Components in the PDB

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CX9 : Summary

Code

CX9

One-letter code

X

Molecule name

3,7-DIMETHYL-1-[3-(3-METHYL-2,6-DIOXO-9H-PURIN-1-YL)PROPYL]PURINE-2,6-DIONE

Synonyms

BISDIONIN F
3,7-DIMETHYL-1-[3-(3-METHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-1-YL)PROPYL]-2,3,6,7-TETRAHYDRO-1H-PURINE-2,6-DIONE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 3,7-dimethyl-1-[3-(3-methyl-2,6-dioxo-9H-purin-1-yl)propyl]purine-2,6-dione

Formula

C16 H18 N8 O4

Formal charge

0

Molecular weight

386.365 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 Cn1cnc2N(C)C(=O)N(CCCN3C(=O)N(C)c4[nH]cnc4C3=O)C(=O)c12
SMILES OpenEye OEToolkits 1.6.1 Cn1cnc2c1C(=O)N(C(=O)N2C)CCCN3C(=O)c4c([nH]cn4)N(C3=O)C
Canonical SMILES CACTVS 3.352 Cn1cnc2N(C)C(=O)N(CCCN3C(=O)N(C)c4[nH]cnc4C3=O)C(=O)c12
Canonical SMILES OpenEye OEToolkits 1.6.1 Cn1cnc2c1C(=O)N(C(=O)N2C)CCCN3C(=O)c4c([nH]cn4)N(C3=O)C

IUPAC InChI

InChI=1S/C16H18N8O4/c1-20-8-19-12-10(20)14(26)24(16(28)22(12)3)6-4-5-23-13(25)9-11(18-7-17-9)21(2)15(23)27/h7-8H,4-6H2,1-3H3,(H,17,18)

IUPAC InChI key

PUHJHZQYIBJCSQ-UHFFFAOYSA-N
CX9

wwPDB Information

Atom count

46 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-10

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned