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- ChemComp-UIK: [4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7~{H}-pyrrolo[2,3-d]... -

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Basic information

EntryDatabase: PDB chemical components / ID: UIK
NameName: [4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol

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Chemical information

Composition
Formula: C22H22N4O / Number of atoms: 49 / Formula weight: 358.436 / Formal charge: 0
Others

8cgc

Type: non-polymer / PDB classification: HETAIN / Three letter code: UIK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CGC
History
Create componentFeb 6, 2023
Initial releaseMay 24, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CN(Cc1cccc(C)c1)c2ncnc3[nH]c(cc23)c4ccc(CO)cc4
OpenEye OEToolkits 2.0.7Cc1cccc(c1)CN(C)c2c3cc([nH]c3ncn2)c4ccc(cc4)CO

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SMILES CANONICAL

CACTVS 3.385CN(Cc1cccc(C)c1)c2ncnc3[nH]c(cc23)c4ccc(CO)cc4
OpenEye OEToolkits 2.0.7Cc1cccc(c1)CN(C)c2c3cc([nH]c3ncn2)c4ccc(cc4)CO

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InChI

InChI 1.06InChI=1S/C22H22N4O/c1-15-4-3-5-17(10-15)12-26(2)22-19-11-20(25-21(19)23-14-24-22)18-8-6-16(13-27)7-9-18/h3-11,14,27H,12-13H2,1-2H3,(H,23,24,25)

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InChIKey

InChI 1.06KXUSCHVJJBSONI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8cgc:
Structure of CSF1R in complex with a pyrollopyrimidine (compound 23)

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