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- ChemComp-V98: ~{N}4-[(4-chlorophenyl)methyl]-~{N}4-cyclopentyl-~{N}1-(phenylmet... -

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Basic information

EntryDatabase: PDB chemical components / ID: V98
NameName: ~{N}4-[(4-chlorophenyl)methyl]-~{N}4-cyclopentyl-~{N}1-(phenylmethyl)-~{N}1-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide

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Chemical information

Composition
Formula: C31H38ClN3O4S2 / Number of atoms: 79 / Formula weight: 616.234 / Formal charge: 0
Others

5ml8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: V98 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ML8
History
Create componentDec 6, 2016
Initial releaseFeb 1, 2017
External linksUniChem / ChemSpider / BindingDB / 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 3.385Clc1ccc(CN(C2CCCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(CC4CCNCC4)Cc5ccccc5)cc1
OpenEye OEToolkits 2.0.6c1ccc(cc1)CN(CC2CCNCC2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N(Cc4ccc(cc4)Cl)C5CCCC5

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(CN(C2CCCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(CC4CCNCC4)Cc5ccccc5)cc1
OpenEye OEToolkits 2.0.6c1ccc(cc1)CN(CC2CCNCC2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N(Cc4ccc(cc4)Cl)C5CCCC5

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InChI

InChI 1.03InChI=1S/C31H38ClN3O4S2/c32-28-12-10-26(11-13-28)24-35(29-8-4-5-9-29)41(38,39)31-16-14-30(15-17-31)40(36,37)34(22-25-6-2-1-3-7-25)23-27-18-20-33-21-19-27/h1-3,6-7,10-17,27,29,33H,4-5,8-9,18-24H2

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InChIKey

InChI 1.03SCLQBRLPJHXGKJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5ml8:
The crystal structure of PDE6D in complex to inhibitor-4

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