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- ChemComp-29Z: (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(pyridin-3-yl)-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 29Z
NameName: (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

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Chemical information

Composition
Formula: C25H24N4OS / Number of atoms: 55 / Formula weight: 428.549 / Formal charge: 0
Others

4mf0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 29Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MF0
History
Create componentSep 16, 2013
Initial releaseNov 13, 2013
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(Nc1nc2ccc(cc2s1)c3cccnc3)C5CC5c4ccc(cc4)CN(C)C
CACTVS 3.385CN(C)Cc1ccc(cc1)[CH]2C[CH]2C(=O)Nc3sc4cc(ccc4n3)c5cccnc5
OpenEye OEToolkits 1.7.6CN(C)Cc1ccc(cc1)C2CC2C(=O)Nc3nc4ccc(cc4s3)c5cccnc5

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SMILES CANONICAL

CACTVS 3.385CN(C)Cc1ccc(cc1)[C@H]2C[C@@H]2C(=O)Nc3sc4cc(ccc4n3)c5cccnc5
OpenEye OEToolkits 1.7.6CN(C)Cc1ccc(cc1)[C@H]2C[C@@H]2C(=O)Nc3nc4ccc(cc4s3)c5cccnc5

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InChI

InChI 1.03InChI=1S/C25H24N4OS/c1-29(2)15-16-5-7-17(8-6-16)20-13-21(20)24(30)28-25-27-22-10-9-18(12-23(22)31-25)19-4-3-11-26-14-19/h3-12,14,20-21H,13,15H2,1-2H3,(H,27,28,30)/t20-,21+/m1/s1

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InChIKey

InChI 1.03PGABPPHMLFSKKA-RTWAWAEBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
OpenEye OEToolkits 1.7.6(1S,2S)-2-[4-[(dimethylamino)methyl]phenyl]-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide

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PDB entries

Showing all 1 items

PDB-4mf0:
ITK kinase domain in complex with benzothiazole inhibitor compound 12a (1S,2S)-2-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-N-[6-(PYRIDIN-3-YL)-1,3-BENZOTHIAZOL-2-YL]CYCLOPROPANECARBOXAMIDE (12a)

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