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- ChemComp-HD1: 6-(4-methylpiperazin-1-yl)-N-[(1R,3S)-5-oxidanyl-2-adamantyl]-2-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: HD1
NameName: 6-(4-methylpiperazin-1-yl)-N-[(1R,3S)-5-oxidanyl-2-adamantyl]-2-propylsulfanyl-pyridine-3-carboxamide

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Chemical information

Composition
Formula: C24H36N4O2S / Number of atoms: 67 / Formula weight: 444.633 / Formal charge: 0
Others

4bb6

Type: non-polymer / PDB classification: HETAIN / Three letter code: HD1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BB6
History
Create componentSep 20, 2012
Initial releaseNov 23, 2012
Modify descriptorSep 5, 2014
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

ACDLabs 12.01O=C(NC3C2CC1CC3CC(O)(C1)C2)c4ccc(nc4SCCC)N5CCN(C)CC5
CACTVS 3.385CCCSc1nc(ccc1C(=O)NC2[CH]3CC4C[CH]2CC(O)(C4)C3)N5CCN(C)CC5
OpenEye OEToolkits 1.9.2CCCSc1c(ccc(n1)N2CCN(CC2)C)C(=O)NC3C4CC5CC3CC(C5)(C4)O

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SMILES CANONICAL

CACTVS 3.385CCCSc1nc(ccc1C(=O)NC2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)N5CCN(C)CC5
OpenEye OEToolkits 1.9.2CCCSc1c(ccc(n1)N2CCN(CC2)C)C(=O)NC3[C@@H]4CC5C[C@H]3CC(C4)(C5)O

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InChI

InChI 1.03InChI=1S/C24H36N4O2S/c1-3-10-31-23-19(4-5-20(25-23)28-8-6-27(2)7-9-28)22(29)26-21-17-11-16-12-18(21)15-24(30,13-16)14-17/h4-5,16-18,21,30H,3,6-15H2,1-2H3,(H,26,29)/t16-,17-,18+,21-,24-

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InChIKey

InChI 1.03HCCPSOBZLRHGQN-OREAVBJWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1R,2s,3S,5s,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]-6-(4-methylpiperazin-1-yl)-2-(propylsulfanyl)pyridine-3-carboxamide
OpenEye OEToolkits 1.9.26-(4-methylpiperazin-1-yl)-N-[(1R,3S)-5-oxidanyl-2-adamantyl]-2-propylsulfanyl-pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-4bb6:
Free-Wilson and Structural Approaches to Co-optimising Human and Rodent Isoform Potency for 11b-Hydroxysteroid Dehydrogenase Type 1 11b-HSD1 Inhibitors

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