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- ChemComp-RRQ: 4-[[[4-[(4-chlorophenyl)methyl-cyclopentyl-sulfamoyl]phenyl]sulfo... -

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Basic information

EntryDatabase: PDB chemical components / ID: RRQ
NameName: 4-[[[4-[(4-chlorophenyl)methyl-cyclopentyl-sulfamoyl]phenyl]sulfonyl-(piperidin-4-ylmethyl)amino]methyl]-2-(methylamino)benzoic acid

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Chemical information

Composition
Formula: C33H41ClN4O6S2 / Number of atoms: 87 / Formula weight: 689.285 / Formal charge: 0
Others

5ml4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RRQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ML4
History
Create componentDec 6, 2016
Initial releaseFeb 1, 2017
External linksUniChem / ChemSpider / 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 3.385CNc1cc(CN(CC2CCNCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(Cc4ccc(Cl)cc4)C5CCCC5)ccc1C(O)=O
OpenEye OEToolkits 2.0.6CNc1cc(ccc1C(=O)O)CN(CC2CCNCC2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N(Cc4ccc(cc4)Cl)C5CCCC5

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SMILES CANONICAL

CACTVS 3.385CNc1cc(CN(CC2CCNCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(Cc4ccc(Cl)cc4)C5CCCC5)ccc1C(O)=O
OpenEye OEToolkits 2.0.6CNc1cc(ccc1C(=O)O)CN(CC2CCNCC2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N(Cc4ccc(cc4)Cl)C5CCCC5

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InChI

InChI 1.03InChI=1S/C33H41ClN4O6S2/c1-35-32-20-26(8-15-31(32)33(39)40)22-37(21-25-16-18-36-19-17-25)45(41,42)29-11-13-30(14-12-29)46(43,44)38(28-4-2-3-5-28)23-24-6-9-27(34)10-7-24/h6-15,20,25,28,35-36H,2-5,16-19,21-23H2,1H3,(H,39,40)

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InChIKey

InChI 1.03AAUHXDBDDJEFRE-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-[[[4-[(4-chlorophenyl)methyl-cyclopentyl-sulfamoyl]phenyl]sulfonyl-(piperidin-4-ylmethyl)amino]methyl]-2-(methylamino)benzoic acid

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PDB entries

Showing all 1 items

PDB-5ml4:
The crystal structure of PDE6D in complex to inhibitor-7

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