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- ChemComp-MKB: 6-[4-(1~{H}-indol-5-ylcarbonyl)piperazin-1-yl]sulfonyl-3~{H}-1,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: MKB
NameName: 6-[4-(1~{H}-indol-5-ylcarbonyl)piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one

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Chemical information

Composition
Formula: C20H18N4O5S / Number of atoms: 48 / Formula weight: 426.446 / Formal charge: 0
Others

6t5j

Type: non-polymer / PDB classification: HETAIN / Three letter code: MKB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6T5J
History
Create componentOct 16, 2019
Initial releaseJul 29, 2020
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 3.385O=C1Nc2ccc(cc2O1)[S](=O)(=O)N3CCN(CC3)C(=O)c4ccc5[nH]ccc5c4
OpenEye OEToolkits 2.0.7c1cc2c(cc[nH]2)cc1C(=O)N3CCN(CC3)S(=O)(=O)c4ccc5c(c4)OC(=O)N5

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SMILES CANONICAL

CACTVS 3.385O=C1Nc2ccc(cc2O1)[S](=O)(=O)N3CCN(CC3)C(=O)c4ccc5[nH]ccc5c4
OpenEye OEToolkits 2.0.7c1cc2c(cc[nH]2)cc1C(=O)N3CCN(CC3)S(=O)(=O)c4ccc5c(c4)OC(=O)N5

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InChI

InChI 1.03InChI=1S/C20H18N4O5S/c25-19(14-1-3-16-13(11-14)5-6-21-16)23-7-9-24(10-8-23)30(27,28)15-2-4-17-18(12-15)29-20(26)22-17/h1-6,11-12,21H,7-10H2,(H,22,26)

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InChIKey

InChI 1.03HNCVDRFFJZJQRW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6t5j:
Structure of NUDT15 in complex with inhibitor TH1760

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