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- ChemComp-DL3: ~{N}1-[(4-chlorophenyl)methyl]-~{N}1-cyclopentyl-~{N}4-[[2-(methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: DL3
NameName: ~{N}1-[(4-chlorophenyl)methyl]-~{N}1-cyclopentyl-~{N}4-[[2-(methylamino)pyrimidin-4-yl]methyl]-~{N}4-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide

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Chemical information

Composition
Formula: C30H39ClN6O4S2 / Number of atoms: 82 / Formula weight: 647.251 / Formal charge: 0
Others

5ml3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DL3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ML3
History
Create componentDec 6, 2016
Initial releaseFeb 1, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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

CACTVS 3.385CNc1nccc(CN(CC2CCNCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(Cc4ccc(Cl)cc4)C5CCCC5)n1
OpenEye OEToolkits 2.0.6CNc1nccc(n1)CN(CC2CCNCC2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N(Cc4ccc(cc4)Cl)C5CCCC5

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SMILES CANONICAL

CACTVS 3.385CNc1nccc(CN(CC2CCNCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(Cc4ccc(Cl)cc4)C5CCCC5)n1
OpenEye OEToolkits 2.0.6CNc1nccc(n1)CN(CC2CCNCC2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N(Cc4ccc(cc4)Cl)C5CCCC5

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InChI

InChI 1.03InChI=1S/C30H39ClN6O4S2/c1-32-30-34-19-16-26(35-30)22-36(20-24-14-17-33-18-15-24)42(38,39)28-10-12-29(13-11-28)43(40,41)37(27-4-2-3-5-27)21-23-6-8-25(31)9-7-23/h6-13,16,19,24,27,33H,2-5,14-15,17-18,20-22H2,1H3,(H,32,34,35)

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InChIKey

InChI 1.03FWBBCSKXUXMTJY-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}1-[(4-chlorophenyl)methyl]-~{N}1-cyclopentyl-~{N}4-[[2-(methylamino)pyrimidin-4-yl]methyl]-~{N}4-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide

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PDB entries

Showing all 1 items

PDB-5ml3:
The crystal structure of PDE6D in complex to Deltasonamide1

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