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- ChemComp-9VE: [(1~{S})-2-[3,5-bis(chloranyl)-1-oxidanyl-pyridin-1-ium-4-yl]-1-[... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9VE
NameName: [(1~{S})-2-[3,5-bis(chloranyl)-1-oxidanyl-pyridin-1-ium-4-yl]-1-[4-[bis(fluoranyl)methoxy]-3-(cyclopropylmethoxy)phenyl]ethyl] (2~{S})-1-[3-(dimethylcarbamoyl)phenyl]sulfonylpyrrolidine-2-carboxylate

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Chemical information

Composition
Formula: C32H34Cl2F2N3O8S / Number of atoms: 82 / Formula weight: 729.595 / Formal charge: 1
Others

5ohj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9VE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OHJ
History
Create componentJul 17, 2017
Initial releaseDec 13, 2017
External linksUniChem / ChemSpider / PubChem / 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 3.385CN(C)C(=O)c1cccc(c1)[S](=O)(=O)N2CCC[CH]2C(=O)O[CH](Cc3c(Cl)c[n+](O)cc3Cl)c4ccc(OC(F)F)c(OCC5CC5)c4
OpenEye OEToolkits 2.0.6CN(C)C(=O)c1cccc(c1)S(=O)(=O)N2CCCC2C(=O)OC(Cc3c(c[n+](cc3Cl)O)Cl)c4ccc(c(c4)OCC5CC5)OC(F)F

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)c1cccc(c1)[S](=O)(=O)N2CCC[C@H]2C(=O)O[C@@H](Cc3c(Cl)c[n+](O)cc3Cl)c4ccc(OC(F)F)c(OCC5CC5)c4
OpenEye OEToolkits 2.0.6CN(C)C(=O)c1cccc(c1)S(=O)(=O)N2CCC[C@H]2C(=O)O[C@@H](Cc3c(c[n+](cc3Cl)O)Cl)c4ccc(c(c4)OCC5CC5)OC(F)F

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InChI

InChI 1.03InChI=1S/C32H34Cl2F2N3O8S/c1-37(2)30(40)21-5-3-6-22(13-21)48(43,44)39-12-4-7-26(39)31(41)46-28(15-23-24(33)16-38(42)17-25(23)34)20-10-11-27(47-32(35)36)29(14-20)45-18-19-8-9-19/h3,5-6,10-11,13-14,16-17,19,26,28,32,42H,4,7-9,12,15,18H2,1-2H3/q+1/t26-,28-/m0/s1

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InChIKey

InChI 1.03JHJKKEUBRJUDFY-XCZPVHLTSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[(1~{S})-2-[3,5-bis(chloranyl)-1-oxidanyl-pyridin-1-ium-4-yl]-1-[4-[bis(fluoranyl)methoxy]-3-(cyclopropylmethoxy)phenyl]ethyl] (2~{S})-1-[3-(dimethylcarbamoyl)phenyl]sulfonylpyrrolidine-2-carboxylate

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PDB entries

Showing all 1 items

PDB-5ohj:
Human phosphodiesterase 4B catalytic domain in complex with a pyrrolidinyl inhibitor.

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