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- ChemComp-HYV: [4-(phenylmethyl)piperidin-1-yl]-[1-(5-pyrrol-1-yl-1,3,4-thiadiaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: HYV
NameName: [4-(phenylmethyl)piperidin-1-yl]-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone

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Chemical information

Composition
Formula: C24H29N5OS / Number of atoms: 60 / Formula weight: 435.585 / Formal charge: 0
Others

5mym

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HYV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MYM
History
Create componentJan 27, 2017
Initial releaseOct 25, 2017
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=C(C1CCN(CC1)c2sc(nn2)n3cccc3)N4CCC(CC4)Cc5ccccc5
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC2CCN(CC2)C(=O)C3CCN(CC3)c4nnc(s4)n5cccc5

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SMILES CANONICAL

CACTVS 3.385O=C(C1CCN(CC1)c2sc(nn2)n3cccc3)N4CCC(CC4)Cc5ccccc5
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC2CCN(CC2)C(=O)C3CCN(CC3)c4nnc(s4)n5cccc5

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InChI

InChI 1.03InChI=1S/C24H29N5OS/c30-22(27-14-8-20(9-15-27)18-19-6-2-1-3-7-19)21-10-16-29(17-11-21)24-26-25-23(31-24)28-12-4-5-13-28/h1-7,12-13,20-21H,8-11,14-18H2

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InChIKey

InChI 1.03QREVWNVSFCZWGU-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[4-(phenylmethyl)piperidin-1-yl]-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone

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PDB entries

Showing all 1 items

PDB-5mym:
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK2032710A at 2.28A resolution

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