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

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Basic information

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

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Chemical information

Composition
Formula: C27H19N3O4 / Number of atoms: 53 / Formula weight: 449.457 / Formal charge: 0
Others

8cvq

Type: non-polymer / PDB classification: HETAIN / Three letter code: OYH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CVQ
History
Create componentMay 19, 2022
Initial releaseApr 12, 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

ACDLabs 12.01O=C(O)c1cc(ccc1C(=O)O)Nc1c(nc2cc(ccn12)c1ccccc1)c1ccccc1
CACTVS 3.385OC(=O)c1ccc(Nc2n3ccc(cc3nc2c4ccccc4)c5ccccc5)cc1C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccn3c(c2)nc(c3Nc4ccc(c(c4)C(=O)O)C(=O)O)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc(Nc2n3ccc(cc3nc2c4ccccc4)c5ccccc5)cc1C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccn3c(c2)nc(c3Nc4ccc(c(c4)C(=O)O)C(=O)O)c5ccccc5

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InChI

InChI 1.03InChI=1S/C27H19N3O4/c31-26(32)21-12-11-20(16-22(21)27(33)34)28-25-24(18-9-5-2-6-10-18)29-23-15-19(13-14-30(23)25)17-7-3-1-4-8-17/h1-16,28H,(H,31,32)(H,33,34)

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InChIKey

InChI 1.03HYJWOPNEPKVJHA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(4S)-2,7-diphenylimidazo[1,2-a]pyridin-3-yl]amino}benzene-1,2-dicarboxylic acid
OpenEye OEToolkits 2.0.74-[(2,7-diphenylimidazo[1,2-a]pyridin-3-yl)amino]phthalic acid

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PDB entries

Showing all 1 items

PDB-8cvq:
Crystal structure of TDP1 complexed with compound XZ761

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