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- ChemComp-SQB: 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-methoxy-... -

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Basic information

EntryDatabase: PDB chemical components / ID: SQB
NameName: 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-methoxy-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

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Chemical information

Composition
Formula: C26H27ClN6O4 / Number of atoms: 64 / Formula weight: 522.983 / Formal charge: 0
Others

7b35

Type: non-polymer / PDB classification: HETAIN / Three letter code: SQB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7B35
History
Create componentNov 30, 2020
Initial releaseDec 16, 2020
External linksUniChem / ChemSpider / ChEMBL / 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 3.385CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c5nc(C)ccc5OC
OpenEye OEToolkits 2.0.7Cc1ccc(c(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CC5OCC(CO5)N)NC)OC

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SMILES CANONICAL

CACTVS 3.385CNc1ncc2C=C(C(=O)N(C[C@@H]3OC[C@@H](N)CO3)c2n1)c4ccc(cc4Cl)c5nc(C)ccc5OC
OpenEye OEToolkits 2.0.7Cc1ccc(c(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CC5OCC(CO5)N)NC)OC

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InChI

InChI 1.03InChI=1S/C26H27ClN6O4/c1-14-4-7-21(35-3)23(31-14)15-5-6-18(20(27)9-15)19-8-16-10-30-26(29-2)32-24(16)33(25(19)34)11-22-36-12-17(28)13-37-22/h4-10,17,22H,11-13,28H2,1-3H3,(H,29,30,32)/t17-,22-

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InChIKey

InChI 1.03SPYPSRDGJWPJCB-VVOJOOEHSA-N

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PDB entries

Showing all 1 items

PDB-7b35:
MST3 in complex with compound MRIA13

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