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- ChemComp-H8H: N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ET... -

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Basic information

EntryDatabase: PDB chemical components / ID: H8H
NameName: N-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(tetrahydro-2H-pyran-4-yloxy)quinazolin-4-amine
Synonyms: SARACATINIB

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Chemical information

Composition
Formula: C27H32ClN5O5 / Number of atoms: 70 / Formula weight: 542.026 / Formal charge: 0
Others

2h8h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H8H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2H8H
History
Create componentJun 14, 2006
Modify descriptorJun 4, 2011
Modify nameJun 24, 2015
Modify synonymsMar 1, 2021
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 10.04Clc2ccc1OCOc1c2Nc6ncnc5c6c(OC3CCOCC3)cc(OCCN4CCN(C)CC4)c5
CACTVS 3.385CN1CCN(CCOc2cc(OC3CCOCC3)c4c(Nc5c(Cl)ccc6OCOc56)ncnc4c2)CC1
OpenEye OEToolkits 1.7.6CN1CCN(CC1)CCOc2cc3c(c(c2)OC4CCOCC4)c(ncn3)Nc5c(ccc6c5OCO6)Cl

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CCOc2cc(OC3CCOCC3)c4c(Nc5c(Cl)ccc6OCOc56)ncnc4c2)CC1
OpenEye OEToolkits 1.7.6CN1CCN(CC1)CCOc2cc3c(c(c2)OC4CCOCC4)c(ncn3)Nc5c(ccc6c5OCO6)Cl

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InChI

InChI 1.03InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)

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InChIKey

InChI 1.03OUKYUETWWIPKQR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(tetrahydro-2H-pyran-4-yloxy)quinazolin-4-amine
OpenEye OEToolkits 1.7.6N-(5-chloranyl-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine

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PDB entries

Showing all 5 items

PDB-2h8h:
Src kinase in complex with a quinazoline inhibitor

PDB-4qmx:
MST3 in complex with SARACATINIB

PDB-5vcx:
CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN (UNTREATED) IN COMPLEX WITH SARACATINIB

PDB-5vd3:
CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN (de-phosphorylated) IN COMPLEX WITH SARACATINIB

PDB-6zgc:
Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound Saracatinib (AZD0530)

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