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- ChemComp-HD2: 4-cyclopentyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-2-[[(3S)-oxolan-... -

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Basic information

EntryDatabase: PDB chemical components / ID: HD2
NameName: 4-cyclopentyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-2-[[(3S)-oxolan-3-yl]amino]pyrimidine-5-carboxamide

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Chemical information

Composition
Formula: C24H34N4O3 / Number of atoms: 65 / Formula weight: 426.552 / Formal charge: 0
Others

4bb5

Type: non-polymer / PDB classification: HETAIN / Three letter code: HD2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BB5
History
Create componentSep 20, 2012
Initial releaseNov 23, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / PubChem_TPharma / 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)c4cnc(nc4C5CCCC5)NC6CCOC6
CACTVS 3.385OC12CC3C[CH](C1)C(NC(=O)c4cnc(N[CH]5CCOC5)nc4C6CCCC6)[CH](C3)C2
OpenEye OEToolkits 1.9.2c1c(c(nc(n1)NC2CCOC2)C3CCCC3)C(=O)NC4C5CC6CC4CC(C6)(C5)O

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SMILES CANONICAL

CACTVS 3.385OC12CC3C[C@H](C1)C(NC(=O)c4cnc(N[C@H]5CCOC5)nc4C6CCCC6)[C@@H](C3)C2
OpenEye OEToolkits 1.9.2c1c(c(nc(n1)N[C@H]2CCOC2)C3CCCC3)C(=O)NC4[C@@H]5CC6C[C@H]4CC(C5)(C6)O

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InChI

InChI 1.03InChI=1S/C24H34N4O3/c29-22(27-20-16-7-14-8-17(20)11-24(30,9-14)10-16)19-12-25-23(26-18-5-6-31-13-18)28-21(19)15-3-1-2-4-15/h12,14-18,20,30H,1-11,13H2,(H,27,29)(H,25,26,28)/t14-,16-,17+,18-,20-,24-/m0/s1

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InChIKey

InChI 1.03VMTZDIHMLVWUQZ-GXLRSYGRSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-cyclopentyl-N-[(1R,2s,3S,5s,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]-2-[(3S)-tetrahydrofuran-3-ylamino]pyrimidine-5-carboxamide
OpenEye OEToolkits 1.9.24-cyclopentyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-2-[[(3S)-oxolan-3-yl]amino]pyrimidine-5-carboxamide

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PDB entries

Showing all 2 items

PDB-4bb5:
Free-Wilson and Structural Approaches to Co-optimising Human and Rodent Isoform Potency for 11b-Hydroxysteroid Dehydrogenase Type 1 11b-HSD1 Inhibitors

PDB-5alu:
ligand complex structure of soluble epoxide hydrolase

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