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- ChemComp-KVK: 6-[4-[[3-oxidanyl-1,1-bis(oxidanylidene)-5-phenyl-2-propan-2-yl-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: KVK
NameName: 6-[4-[[3-oxidanyl-1,1-bis(oxidanylidene)-5-phenyl-2-propan-2-yl-3~{H}-1,2-thiazol-4-yl]amino]butyl]pyridine-2-sulfonamide

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Chemical information

Composition
Formula: C21H28N4O5S2 / Number of atoms: 60 / Formula weight: 480.601 / Formal charge: 0
Others

6s4u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KVK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S4U
History
Create componentJun 29, 2019
Initial releaseNov 27, 2019
External linksUniChem / ChemSpider / 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 3.385CC(C)N1[CH](O)C(=C(c2ccccc2)[S]1(=O)=O)NCCCCc3cccc(n3)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7CC(C)N1C(C(=C(S1(=O)=O)c2ccccc2)NCCCCc3cccc(n3)S(=O)(=O)N)O

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SMILES CANONICAL

CACTVS 3.385CC(C)N1[C@@H](O)C(=C(c2ccccc2)[S]1(=O)=O)NCCCCc3cccc(n3)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7CC(C)N1C(C(=C(S1(=O)=O)c2ccccc2)NCCCCc3cccc(n3)S(=O)(=O)N)O

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InChI

InChI 1.03InChI=1S/C21H28N4O5S2/c1-15(2)25-21(26)19(20(32(25,29)30)16-9-4-3-5-10-16)23-14-7-6-11-17-12-8-13-18(24-17)31(22,27)28/h3-5,8-10,12-13,15,21,23,26H,6-7,11,14H2,1-2H3,(H2,22,27,28)/t21-/m0/s1

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InChIKey

InChI 1.03VNMXCAMPCSTLPS-NRFANRHFSA-N

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PDB entries

Showing all 1 items

PDB-6s4u:
LXRbeta ligand binding domain in comlpex with small molecule inhibitors

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