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- ChemComp-SYW: (R)-6-((2-methyl-4-(1-methyl-1H-indole-5-carbonyl)piperazin-1-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: SYW
NameName: (R)-6-((2-methyl-4-(1-methyl-1H-indole-5-carbonyl)piperazin-1-yl)sulfonyl)benzo[d]oxazol-2(3H)-one
Synonyms: 6-[(2~{R})-2-methyl-4-(1-methylindol-5-yl)carbonyl-piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one; TH7755

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Chemical information

Composition
Formula: C22H22N4O5S / Number of atoms: 54 / Formula weight: 454.499 / Formal charge: 0
Others

7b63

Type: non-polymer / PDB classification: HETAIN / Three letter code: SYW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7B63
History
Create componentDec 8, 2020
Initial releaseMar 24, 2021
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 3.385C[CH]1CN(CCN1[S](=O)(=O)c2ccc3NC(=O)Oc3c2)C(=O)c4ccc5n(C)ccc5c4
OpenEye OEToolkits 2.0.7CC1CN(CCN1S(=O)(=O)c2ccc3c(c2)OC(=O)N3)C(=O)c4ccc5c(c4)ccn5C

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CN(CCN1[S](=O)(=O)c2ccc3NC(=O)Oc3c2)C(=O)c4ccc5n(C)ccc5c4
OpenEye OEToolkits 2.0.7C[C@@H]1CN(CCN1S(=O)(=O)c2ccc3c(c2)OC(=O)N3)C(=O)c4ccc5c(c4)ccn5C

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InChI

InChI 1.03InChI=1S/C22H22N4O5S/c1-14-13-25(21(27)16-3-6-19-15(11-16)7-8-24(19)2)9-10-26(14)32(29,30)17-4-5-18-20(12-17)31-22(28)23-18/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,23,28)/t14-/m1/s1

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InChIKey

InChI 1.03RNXDBFXSUVUJIV-CQSZACIVSA-N

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PDB entries

Showing all 5 items

PDB-7b63:
Structure of NUDT15 in complex with TH7755

PDB-7b64:
Structure of NUDT15 V18I Mutant in complex with TH7755

PDB-7b65:
Structure of NUDT15 R139C Mutant in complex with TH7755

PDB-7b66:
Structure of NUDT15 R139H Mutant in complex with TH7755

PDB-7b67:
Structure of NUDT15 V18_V19insGV Mutant in complex with TH7755

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