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- ChemComp-4KP: 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[6-(triphenyl-lambda~... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4KP
NameName: 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[6-(triphenyl-lambda~5~-phosphanyl)hexyl]-9H-purin-6-amine

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Chemical information

Composition
Formula: C36H35IN5O2PS / Number of atoms: 81 / Formula weight: 759.639 / Formal charge: 0
Others

4z1h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4KP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Z1H
History
Create componentApr 1, 2015
Initial releaseApr 22, 2015
External linksUniChem / ChemSpider / 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 12.01c1(ncnc2c1nc(n2CCCCCCP(c3ccccc3)(c4ccccc4)c5ccccc5)Sc6c(cc7c(c6)OCO7)I)N
CACTVS 3.385Nc1ncnc2n(CCCCCC[PH](c3ccccc3)(c4ccccc4)c5ccccc5)c(Sc6cc7OCOc7cc6I)nc12
OpenEye OEToolkits 1.9.2c1ccc(cc1)P(CCCCCCn2c3c(c(ncn3)N)nc2Sc4cc5c(cc4I)OCO5)(c6ccccc6)c7ccccc7

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(CCCCCC[PH](c3ccccc3)(c4ccccc4)c5ccccc5)c(Sc6cc7OCOc7cc6I)nc12
OpenEye OEToolkits 1.9.2c1ccc(cc1)P(CCCCCCn2c3c(c(ncn3)N)nc2Sc4cc5c(cc4I)OCO5)(c6ccccc6)c7ccccc7

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InChI

InChI 1.03InChI=1S/C36H35IN5O2PS/c37-29-22-30-31(44-25-43-30)23-32(29)46-36-41-33-34(38)39-24-40-35(33)42(36)20-12-1-2-13-21-45(26-14-6-3-7-15-26,27-16-8-4-9-17-27)28-18-10-5-11-19-28/h3-11,14-19,22-24,45H,1-2,12-13,20-21,25H2,(H2,38,39,40)

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InChIKey

InChI 1.03XFZHUJRJLSACIB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[6-(triphenyl-lambda~5~-phosphanyl)hexyl]-9H-purin-6-amine
OpenEye OEToolkits 1.9.28-[(6-iodanyl-1,3-benzodioxol-5-yl)sulfanyl]-9-[6-(triphenyl-$l^{5}-phosphanyl)hexyl]purin-6-amine

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PDB entries

Showing all 1 items

PDB-4z1h:
Crystal structure of human Trap1 with SMTIN-P01

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