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- ChemComp-N8I: [(4-{[(4S)-2,7-diphenylimidazo[1,2-a]pyridin-3-yl]amino}phenyl)me... -

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Basic information

EntryDatabase: PDB chemical components / ID: N8I
NameName: [(4-{[(4S)-2,7-diphenylimidazo[1,2-a]pyridin-3-yl]amino}phenyl)methyl]phosphonic acid

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Chemical information

Composition
Formula: C26H22N3O3P / Number of atoms: 55 / Formula weight: 455.445 / Formal charge: 0
Others

7ufy

Type: non-polymer / PDB classification: HETAIN / Three letter code: N8I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UFY
History
Create componentMar 24, 2022
Initial releaseApr 12, 2023
External linksUniChem / ChemSpider / Brenda / PubChem / 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 12.01O=P(O)(O)Cc1ccc(cc1)Nc1c(nc2cc(ccn12)c1ccccc1)c1ccccc1
CACTVS 3.385O[P](O)(=O)Cc1ccc(Nc2n3ccc(cc3nc2c4ccccc4)c5ccccc5)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccn3c(c2)nc(c3Nc4ccc(cc4)CP(=O)(O)O)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385O[P](O)(=O)Cc1ccc(Nc2n3ccc(cc3nc2c4ccccc4)c5ccccc5)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccn3c(c2)nc(c3Nc4ccc(cc4)CP(=O)(O)O)c5ccccc5

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InChI

InChI 1.03InChI=1S/C26H22N3O3P/c30-33(31,32)18-19-11-13-23(14-12-19)27-26-25(21-9-5-2-6-10-21)28-24-17-22(15-16-29(24)26)20-7-3-1-4-8-20/h1-17,27H,18H2,(H2,30,31,32)

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InChIKey

InChI 1.03ORMINEGKRFWUKK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(4-{[(4S)-2,7-diphenylimidazo[1,2-a]pyridin-3-yl]amino}phenyl)methyl]phosphonic acid
OpenEye OEToolkits 2.0.7[4-[(2,7-diphenylimidazo[1,2-a]pyridin-3-yl)amino]phenyl]methylphosphonic acid

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PDB entries

Showing all 1 items

PDB-7ufy:
Crystal structure of TDP1 complexed with compound XZ766

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