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- ChemComp-IGS: ~{N}-[3-[[5-[1-[2,6-bis(fluoranyl)-3-[(3-phenylphenyl)sulfonylami... -

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Basic information

EntryDatabase: PDB chemical components / ID: IGS
NameName: ~{N}-[3-[[5-[1-[2,6-bis(fluoranyl)-3-[(3-phenylphenyl)sulfonylamino]phenyl]-1,2,3-triazol-4-yl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]oxy]propyl]propanamide

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Chemical information

Composition
Formula: C32H28F2N8O4S / Number of atoms: 75 / Formula weight: 658.678 / Formal charge: 0
Others

7yaw

Type: non-polymer / PDB classification: HETAIN / Three letter code: IGS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7YAW
History
Create componentJun 30, 2022
Initial releaseAug 9, 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 3.385CCC(=O)NCCCOc1n[nH]c2ncc(cc12)c3cn(nn3)c4c(F)ccc(N[S](=O)(=O)c5cccc(c5)c6ccccc6)c4F
OpenEye OEToolkits 2.0.7CCC(=O)NCCCOc1c2cc(cnc2[nH]n1)c3cn(nn3)c4c(ccc(c4F)NS(=O)(=O)c5cccc(c5)c6ccccc6)F

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SMILES CANONICAL

CACTVS 3.385CCC(=O)NCCCOc1n[nH]c2ncc(cc12)c3cn(nn3)c4c(F)ccc(N[S](=O)(=O)c5cccc(c5)c6ccccc6)c4F
OpenEye OEToolkits 2.0.7CCC(=O)NCCCOc1c2cc(cnc2[nH]n1)c3cn(nn3)c4c(ccc(c4F)NS(=O)(=O)c5cccc(c5)c6ccccc6)F

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InChI

InChI 1.06InChI=1S/C32H28F2N8O4S/c1-2-28(43)35-14-7-15-46-32-24-17-22(18-36-31(24)38-39-32)27-19-42(41-37-27)30-25(33)12-13-26(29(30)34)40-47(44,45)23-11-6-10-21(16-23)20-8-4-3-5-9-20/h3-6,8-13,16-19,40H,2,7,14-15H2,1H3,(H,35,43)(H,36,38,39)

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InChIKey

InChI 1.06CWIXDXZUNUCBPW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7yaw:
Crystal structure of ZAK in complex with compound YH-180

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