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- ChemComp-XL9: N-[(3S,4S)-3-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: XL9
NameName: N-[(3S,4S)-3-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}oxan-4-yl]propanamide

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Chemical information

Composition
Formula: C24H26Cl2N4O4 / Number of atoms: 60 / Formula weight: 505.394 / Formal charge: 0
Others

6biw
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XL9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BIW
History
Create componentNov 5, 2017
Initial releaseJul 10, 2019
External linksUniChem / ChemSpider / 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 12.01c4(c(Cl)c(c1ccc3c(c1)cnc(NC2COCCC2NC(CC)=O)n3)c(c(c4)OC)Cl)OC
CACTVS 3.385CCC(=O)N[CH]1CCOC[CH]1Nc2ncc3cc(ccc3n2)c4c(Cl)c(OC)cc(OC)c4Cl
OpenEye OEToolkits 2.0.6CCC(=O)NC1CCOCC1Nc2ncc3cc(ccc3n2)c4c(c(cc(c4Cl)OC)OC)Cl

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N[C@H]1CCOC[C@H]1Nc2ncc3cc(ccc3n2)c4c(Cl)c(OC)cc(OC)c4Cl
OpenEye OEToolkits 2.0.6CCC(=O)N[C@H]1CCOC[C@H]1Nc2ncc3cc(ccc3n2)c4c(c(cc(c4Cl)OC)OC)Cl

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InChI

InChI 1.03InChI=1S/C24H26Cl2N4O4/c1-4-20(31)28-16-7-8-34-12-17(16)30-24-27-11-14-9-13(5-6-15(14)29-24)21-22(25)18(32-2)10-19(33-3)23(21)26/h5-6,9-11,16-17H,4,7-8,12H2,1-3H3,(H,28,31)(H,27,29,30)/t16-,17+/m0/s1

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InChIKey

InChI 1.03YLMQSRWGLUFWCN-DLBZAZTESA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(3S,4S)-3-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}oxan-4-yl]propanamide
OpenEye OEToolkits 2.0.6~{N}-[(3~{S},4~{S})-3-[[6-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]quinazolin-2-yl]amino]oxan-4-yl]propanamide

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PDB entries

Showing all 1 items

PDB-6nvk:
FGFR4 complex with BLU-554, N-((3S,4S)-3-((6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl)amino)tetrahydro-2H-pyran-4-yl)acrylamide

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