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- ChemComp-29G: pyrimido[4,5-d]pyrimidine-2,4-diamine -

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Basic information

EntryDatabase: PDB chemical components / ID: 29G
NameName: pyrimido[4,5-d]pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C6H6N6 / Number of atoms: 18 / Formula weight: 162.152 / Formal charge: 0
Others

4lx5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 29G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LX5
History
Create componentSep 11, 2013
Initial releaseJul 16, 2014
External linksUniChem / ChemSpider / CompTox / PubChem / PubChem_TPharma / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01n1cc2c(nc1)nc(nc2N)N
CACTVS 3.385Nc1nc(N)c2cncnc2n1
OpenEye OEToolkits 1.7.6c1c2c(nc(nc2ncn1)N)N

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SMILES CANONICAL

CACTVS 3.385Nc1nc(N)c2cncnc2n1
OpenEye OEToolkits 1.7.6c1c2c(nc(nc2ncn1)N)N

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InChI

InChI 1.03InChI=1S/C6H6N6/c7-4-3-1-9-2-10-5(3)12-6(8)11-4/h1-2H,(H4,7,8,9,10,11,12)

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InChIKey

InChI 1.03CEXXKZCAMOMPLI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01pyrimido[4,5-d]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.6pyrimido[4,5-d]pyrimidine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-4lx5:
X-ray crystal structure of the M6" riboswitch aptamer bound to pyrimido[4,5-d]pyrimidine-2,4-diamine (PPDA)

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