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- ChemComp-BMW: 3-[7-(1H-benzimidazol-5-yl)-2-(morpholin-4-yl)-6,7-dihydro-5H-pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: BMW
NameName: 3-[7-(1H-benzimidazol-5-yl)-2-(morpholin-4-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenol

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Chemical information

Composition
Formula: C23H22N6O2 / Number of atoms: 53 / Formula weight: 414.46 / Formal charge: 0
Others

3apf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BMW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3APF
History
Create componentOct 29, 2010
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 12.01n1c4c(c(nc1N2CCOCC2)c3cccc(O)c3)CCN4c6ccc5ncnc5c6
CACTVS 3.370Oc1cccc(c1)c2nc(nc3N(CCc23)c4ccc5[nH]cnc5c4)N6CCOCC6
OpenEye OEToolkits 1.7.0c1cc(cc(c1)O)c2c3c(nc(n2)N4CCOCC4)N(CC3)c5ccc6c(c5)nc[nH]6

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SMILES CANONICAL

CACTVS 3.370Oc1cccc(c1)c2nc(nc3N(CCc23)c4ccc5[nH]cnc5c4)N6CCOCC6
OpenEye OEToolkits 1.7.0c1cc(cc(c1)O)c2c3c(nc(n2)N4CCOCC4)N(CC3)c5ccc6c(c5)nc[nH]6

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InChI

InChI 1.03InChI=1S/C23H22N6O2/c30-17-3-1-2-15(12-17)21-18-6-7-29(16-4-5-19-20(13-16)25-14-24-19)22(18)27-23(26-21)28-8-10-31-11-9-28/h1-5,12-14,30H,6-11H2,(H,24,25)

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InChIKey

InChI 1.03NBBUAPYZXMAOGM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[7-(1H-benzimidazol-5-yl)-2-(morpholin-4-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenol
OpenEye OEToolkits 1.7.03-[7-(1H-benzimidazol-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol

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PDB entries

Showing all 1 items

PDB-3apf:
Crystal structure of human PI3K-gamma in complex with CH5039699

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