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- ChemComp-AM9: 6-(2,6-dimethylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino... -

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Basic information

EntryDatabase: PDB chemical components / ID: AM9
NameName: 6-(2,6-dimethylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one

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Chemical information

Composition
Formula: C31H30N8O / Number of atoms: 70 / Formula weight: 530.623 / Formal charge: 0
Others

3byo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AM9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BYO
History
Create componentJan 21, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04O=C3N(c1c(cccc1C)C)c6nc7ccccc7n6c2nc(ncc23)Nc4ccc(cc4)N5CCN(C)CC5
CACTVS 3.341CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(c5nc6ccccc6n5c4n3)c7c(C)cccc7C)cc2
OpenEye OEToolkits 1.5.0Cc1cccc(c1N2c3nc4ccccc4n3-c5c(cnc(n5)Nc6ccc(cc6)N7CCN(CC7)C)C2=O)C

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SMILES CANONICAL

CACTVS 3.341CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(c5nc6ccccc6n5c4n3)c7c(C)cccc7C)cc2
OpenEye OEToolkits 1.5.0Cc1cccc(c1N2c3nc4ccccc4n3-c5c(cnc(n5)Nc6ccc(cc6)N7CCN(CC7)C)C2=O)C

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InChI

InChI 1.03InChI=1S/C31H30N8O/c1-20-7-6-8-21(2)27(20)39-29(40)24-19-32-30(35-28(24)38-26-10-5-4-9-25(26)34-31(38)39)33-22-11-13-23(14-12-22)37-17-15-36(3)16-18-37/h4-14,19H,15-18H2,1-3H3,(H,32,33,35)

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InChIKey

InChI 1.03BHJJWVDKNXABFS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-(2,6-dimethylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one

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PDB entries

Showing all 1 items

PDB-3byo:
X-Ray co-crystal structure of 2-amino-6-phenylpyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one 25 bound to Lck

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