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- ChemComp-OFW: (2~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-4-[6-[2,5-bis(oxidany... -

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Basic information

EntryDatabase: PDB chemical components / ID: OFW
NameName: (2~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-4-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonyl-2-methyl-morpholine-2-carboxamide

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Chemical information

Composition
Formula: C26H35N5O6S / Number of atoms: 73 / Formula weight: 545.651 / Formal charge: 0
Others

6y7w

Type: non-polymer / PDB classification: HETAIN / Three letter code: OFW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Y7W
History
Create componentMar 3, 2020
Initial releaseMar 11, 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 3.385C[C]1(CN(CCO1)[S](=O)(=O)c2ccc(nc2)N3C(=O)CCC3=O)C(=O)NCC4(N)C5CC6CC(C5)CC4C6
OpenEye OEToolkits 2.0.7CC1(CN(CCO1)S(=O)(=O)c2ccc(nc2)N3C(=O)CCC3=O)C(=O)NCC4(C5CC6CC(C5)CC4C6)N

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SMILES CANONICAL

CACTVS 3.385C[C@@]1(CN(CCO1)[S](=O)(=O)c2ccc(nc2)N3C(=O)CCC3=O)C(=O)NCC4(N)C5CC6CC(C5)CC4C6
OpenEye OEToolkits 2.0.7C[C@@]1(CN(CCO1)S(=O)(=O)c2ccc(nc2)N3C(=O)CCC3=O)C(=O)NCC4(C5CC6CC(C5)CC4C6)N

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InChI

InChI 1.03InChI=1S/C26H35N5O6S/c1-25(24(34)29-14-26(27)18-9-16-8-17(11-18)12-19(26)10-16)15-30(6-7-37-25)38(35,36)20-2-3-21(28-13-20)31-22(32)4-5-23(31)33/h2-3,13,16-19H,4-12,14-15,27H2,1H3,(H,29,34)/t16-,17+,18-,19+,25-,26-/m1/s1

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InChIKey

InChI 1.03ATTLLTNWPUGOFW-CBZUIJCKSA-N

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PDB entries

Showing all 1 items

PDB-6y7w:
Fragment KCL_1337 in complex with MAP kinase p38-alpha

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