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- ChemComp-3CQ: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3CQ
NameName: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-(3-{4-[3-(dimethylamino)prop-1-yn-1-yl]-2-fluorophenoxy}propyl)-1,3-thiazole-4-carboxylic acid

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Chemical information

Composition
Formula: C35H32FN5O4S2 / Number of atoms: 79 / Formula weight: 669.788 / Formal charge: 0
Others

4qvx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3CQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QVX
History
Create componentJul 29, 2014
Initial releaseJul 22, 2015
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 12.01O=C(O)c1nc(sc1CCCOc2ccc(C#CCN(C)C)cc2F)N4CCc3cccc(c3C4)C(=O)Nc5nc6ccccc6s5
CACTVS 3.385CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N3CCc4cccc(C(=O)Nc5sc6ccccc6n5)c4C3)c(F)c1
OpenEye OEToolkits 1.7.6CN(C)CC#Cc1ccc(c(c1)F)OCCCc2c(nc(s2)N3CCc4cccc(c4C3)C(=O)Nc5nc6ccccc6s5)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N3CCc4cccc(C(=O)Nc5sc6ccccc6n5)c4C3)c(F)c1
OpenEye OEToolkits 1.7.6CN(C)CC#Cc1ccc(c(c1)F)OCCCc2c(nc(s2)N3CCc4cccc(c4C3)C(=O)Nc5nc6ccccc6s5)C(=O)O

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InChI

InChI 1.03InChI=1S/C35H32FN5O4S2/c1-40(2)17-6-8-22-14-15-28(26(36)20-22)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-23-9-5-10-24(25(23)21-41)32(42)39-34-37-27-11-3-4-12-29(27)46-34/h3-5,9-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42)

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InChIKey

InChI 1.03SOYCFODXNRVBTI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-(3-{4-[3-(dimethylamino)prop-1-yn-1-yl]-2-fluorophenoxy}propyl)-1,3-thiazole-4-carboxylic acid
OpenEye OEToolkits 1.7.62-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluoranyl-phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4qvx:
Discovery of a Potent and Selective BCL-XL Inhibitor That Demonstrates Thrombocytopenia and Inhibits Tumor Growth in Vivo

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