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- ChemComp-S03: 1-{4-[4-AMINO-5-(3-METHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL... -

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Basic information

EntryDatabase: PDB chemical components / ID: S03
NameName: 1-{4-[4-amino-5-(3-methoxyphenyl)-7H-pyrrolo[2,3-D]pyrimidin-7-yl]benzyl}piperidin-4-ol

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Chemical information

Composition
Formula: C25H27N5O2 / Number of atoms: 59 / Formula weight: 429.514 / Formal charge: 0
Others

1yol

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S03 / Model coordinates PDB-ID: 1YOL
History
Create componentFeb 7, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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(c1cccc(c1)c3c2c(ncnc2n(c3)c4ccc(cc4)CN5CCC(O)CC5)N)C
CACTVS 3.341COc1cccc(c1)c2cn(c3ccc(CN4CCC(O)CC4)cc3)c5ncnc(N)c25
OpenEye OEToolkits 1.5.0COc1cccc(c1)c2cn(c3c2c(ncn3)N)c4ccc(cc4)CN5CCC(CC5)O

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SMILES CANONICAL

CACTVS 3.341COc1cccc(c1)c2cn(c3ccc(CN4CCC(O)CC4)cc3)c5ncnc(N)c25
OpenEye OEToolkits 1.5.0COc1cccc(c1)c2cn(c3c2c(ncn3)N)c4ccc(cc4)CN5CCC(CC5)O

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InChI

InChI 1.03InChI=1S/C25H27N5O2/c1-32-21-4-2-3-18(13-21)22-15-30(25-23(22)24(26)27-16-28-25)19-7-5-17(6-8-19)14-29-11-9-20(31)10-12-29/h2-8,13,15-16,20,31H,9-12,14H2,1H3,(H2,26,27,28)

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InChIKey

InChI 1.03WUYMUVBIVVABRN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-{4-[4-amino-5-(3-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]benzyl}piperidin-4-ol
OpenEye OEToolkits 1.5.01-[[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]methyl]piperidin-4-ol

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PDB entries

Showing all 1 items

PDB-1yol:
Crystal structure of Src kinase domain in complex with CGP77675

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