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- ChemComp-KUW: 2-[5-chloranyl-6-[4-[[1,1,3-tris(oxidanylidene)-5-phenyl-2-propan... -

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Basic information

EntryDatabase: PDB chemical components / ID: KUW
NameName: 2-[5-chloranyl-6-[4-[[1,1,3-tris(oxidanylidene)-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl]amino]piperidin-1-yl]pyridin-3-yl]ethanoic acid

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Chemical information

Composition
Formula: C24H27ClN4O5S / Number of atoms: 62 / Formula weight: 519.013 / Formal charge: 0
Others

6s4n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KUW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S4N
History
Create componentJun 28, 2019
Initial releaseNov 27, 2019
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 3.385CC(C)N1C(=O)C(=C(c2ccccc2)[S]1(=O)=O)NC3CCN(CC3)c4ncc(CC(O)=O)cc4Cl
OpenEye OEToolkits 2.0.7CC(C)N1C(=O)C(=C(S1(=O)=O)c2ccccc2)NC3CCN(CC3)c4c(cc(cn4)CC(=O)O)Cl

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SMILES CANONICAL

CACTVS 3.385CC(C)N1C(=O)C(=C(c2ccccc2)[S]1(=O)=O)NC3CCN(CC3)c4ncc(CC(O)=O)cc4Cl
OpenEye OEToolkits 2.0.7CC(C)N1C(=O)C(=C(S1(=O)=O)c2ccccc2)NC3CCN(CC3)c4c(cc(cn4)CC(=O)O)Cl

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InChI

InChI 1.03InChI=1S/C24H27ClN4O5S/c1-15(2)29-24(32)21(22(35(29,33)34)17-6-4-3-5-7-17)27-18-8-10-28(11-9-18)23-19(25)12-16(14-26-23)13-20(30)31/h3-7,12,14-15,18,27H,8-11,13H2,1-2H3,(H,30,31)

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InChIKey

InChI 1.03JSAUQHYJLCPNIF-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6s4n:
LXRbeta ligand binding domain in comlpex with small molecule inhibitors

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