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- ChemComp-CWZ: N-[[3-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ylmethyl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: CWZ
NameName: N-[[3-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ylmethyl)phenyl]phenyl]methyl]-2-pyridin-3-yl-ethanamine

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Chemical information

Composition
Formula: C27H28N4S / Number of atoms: 60 / Formula weight: 440.603 / Formal charge: 0
Others

4cgm

Type: non-polymer / PDB classification: HETAIN / Three letter code: CWZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CGM
History
Create componentNov 25, 2013
Initial releaseJul 8, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / Brenda / PubChem / ZINC / 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 12.01n1c2c(sc1)CN(CC2)Cc5cccc(c3cccc(c3)CNCCc4cccnc4)c5
CACTVS 3.385C(Cc1cccnc1)NCc2cccc(c2)c3cccc(CN4CCc5ncsc5C4)c3
OpenEye OEToolkits 1.9.2c1cc(cc(c1)c2cccc(c2)CN3CCc4c(scn4)C3)CNCCc5cccnc5

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SMILES CANONICAL

CACTVS 3.385C(Cc1cccnc1)NCc2cccc(c2)c3cccc(CN4CCc5ncsc5C4)c3
OpenEye OEToolkits 1.9.2c1cc(cc(c1)c2cccc(c2)CN3CCc4c(scn4)C3)CNCCc5cccnc5

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InChI

InChI 1.03InChI=1S/C27H28N4S/c1-4-22(17-29-12-9-21-6-3-11-28-16-21)14-24(7-1)25-8-2-5-23(15-25)18-31-13-10-26-27(19-31)32-20-30-26/h1-8,11,14-16,20,29H,9-10,12-13,17-19H2

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InChIKey

InChI 1.03WPEZKMWVHQXQCY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[3'-(6,7-dihydro[1,3]thiazolo[5,4-c]pyridin-5(4H)-ylmethyl)biphenyl-3-yl]methyl}-2-(pyridin-3-yl)ethanamine
OpenEye OEToolkits 1.9.2N-[[3-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ylmethyl)phenyl]phenyl]methyl]-2-pyridin-3-yl-ethanamine

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PDB entries

Showing all 1 items

PDB-4cgm:
Leishmania major N-myristoyltransferase in complex with a biphenyl- derivative inhibitor

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