Chemical Components in the PDB

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SC3 : Summary

Code

SC3

One-letter code

X

Molecule name

7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperazin-1-ium
OpenEye OEToolkits 1.5.0 1,3-dimethyl-7-(phenylmethyl)-8-piperazin-4-ium-1-yl-purine-2,6-dione

Formula

C18 H23 N6 O2

Formal charge

1

Molecular weight

355.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2N(c1nc(n(c1C(=O)N2C)Cc3ccccc3)N4CC[NH2+]CC4)C
SMILES CACTVS 3.341 CN1C(=O)N(C)c2nc(N3CC[NH2+]CC3)n(Cc4ccccc4)c2C1=O
SMILES OpenEye OEToolkits 1.5.0 CN1c2c(n(c(n2)N3CC[NH2+]CC3)Cc4ccccc4)C(=O)N(C1=O)C
Canonical SMILES CACTVS 3.341 CN1C(=O)N(C)c2nc(N3CC[NH2+]CC3)n(Cc4ccccc4)c2C1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CN1c2c(n(c(n2)N3CC[NH2+]CC3)Cc4ccccc4)C(=O)N(C1=O)C

IUPAC InChI

InChI=1S/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3/p+1

IUPAC InChI key

QFSMMXJBEBXTJP-UHFFFAOYSA-O
SC3

wwPDB Information

Atom count

49 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-08-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned