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- ChemComp-86I: 6-[(7-methyl-2-propyl-imidazo[4,5-b]pyridin-4-yl)methyl]-2-[2-(1H... -

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Basic information

EntryDatabase: PDB chemical components / ID: 86I
NameName: 6-[(7-methyl-2-propyl-imidazo[4,5-b]pyridin-4-yl)methyl]-2-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1,3-benzothiazole

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Chemical information

Composition
Formula: C25H22N8S / Number of atoms: 56 / Formula weight: 466.561 / Formal charge: 0
Others

7x11

Type: non-polymer / PDB classification: HETAIN / Three letter code: 86I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7X11
History
Create componentMar 3, 2022
Initial releaseJul 20, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCCc1nc2n(Cc3ccc4nc(sc4c3)c5ccccc5c6[nH]nnn6)ccc(C)c2n1
OpenEye OEToolkits 2.0.7CCCc1nc-2c(ccn(c2n1)Cc3ccc4c(c3)sc(n4)c5ccccc5c6[nH]nnn6)C

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SMILES CANONICAL

CACTVS 3.385CCCc1nc2n(Cc3ccc4nc(sc4c3)c5ccccc5c6[nH]nnn6)ccc(C)c2n1
OpenEye OEToolkits 2.0.7CCCc1nc-2c(ccn(c2n1)Cc3ccc4c(c3)sc(n4)c5ccccc5c6[nH]nnn6)C

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InChI

InChI 1.03InChI=1S/C25H22N8S/c1-3-6-21-27-22-15(2)11-12-33(24(22)28-21)14-16-9-10-19-20(13-16)34-25(26-19)18-8-5-4-7-17(18)23-29-31-32-30-23/h4-5,7-13H,3,6,14H2,1-2H3,(H,29,30,31,32)

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InChIKey

InChI 1.03LGDMZWWVVLGYPR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7x11:
Crystal structure of ME1 in complex with NADPH

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