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- ChemComp-N8S: 4-amino-N-(6-chloro-2-fluoro-3-{[(2-fluorophenyl)sulfonyl]amino}p... -

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Basic information

EntryDatabase: PDB chemical components / ID: N8S
NameName: 4-amino-N-(6-chloro-2-fluoro-3-{[(2-fluorophenyl)sulfonyl]amino}phenyl)-6-(1,3-dimethyl-1H-pyrazol-4-yl)quinazoline-8-carboxamide

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Chemical information

Composition
Formula: C26H20ClF2N7O3S / Number of atoms: 60 / Formula weight: 583.997 / Formal charge: 0
Others

6oup
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N8S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OUP
History
Create componentMay 8, 2019
Initial releaseApr 21, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 12.01c5c(c2cc1c(ncnc1c(c2)C(Nc3c(Cl)ccc(c3F)NS(c4c(cccc4)F)(=O)=O)=O)N)c(C)nn5C
CACTVS 3.385Cn1cc(c(C)n1)c2cc3c(N)ncnc3c(c2)C(=O)Nc4c(Cl)ccc(N[S](=O)(=O)c5ccccc5F)c4F
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)C)c2cc3c(c(c2)C(=O)Nc4c(ccc(c4F)NS(=O)(=O)c5ccccc5F)Cl)ncnc3N

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SMILES CANONICAL

CACTVS 3.385Cn1cc(c(C)n1)c2cc3c(N)ncnc3c(c2)C(=O)Nc4c(Cl)ccc(N[S](=O)(=O)c5ccccc5F)c4F
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)C)c2cc3c(c(c2)C(=O)Nc4c(ccc(c4F)NS(=O)(=O)c5ccccc5F)Cl)ncnc3N

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InChI

InChI 1.03InChI=1S/C26H20ClF2N7O3S/c1-13-17(11-36(2)34-13)14-9-15-23(31-12-32-25(15)30)16(10-14)26(37)33-24-18(27)7-8-20(22(24)29)35-40(38,39)21-6-4-3-5-19(21)28/h3-12,35H,1-2H3,(H,33,37)(H2,30,31,32)

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InChIKey

InChI 1.03SLZQHMNLJFHHQH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-amino-N-(6-chloro-2-fluoro-3-{[(2-fluorophenyl)sulfonyl]amino}phenyl)-6-(1,3-dimethyl-1H-pyrazol-4-yl)quinazoline-8-carboxamide
OpenEye OEToolkits 2.0.74-azanyl-~{N}-[6-chloranyl-2-fluoranyl-3-[(2-fluorophenyl)sulfonylamino]phenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide

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PDB entries

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PDB-6xdb:
Crystal structure of IRE1a in complex with G-6904

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