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- ChemComp-OE8: 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[(4-fluorophenyl)amino... -

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Basic information

EntryDatabase: PDB chemical components / ID: OE8
NameName: 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[(4-fluorophenyl)amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
Synonyms: SR348

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Chemical information

Composition
Formula: C34H37FN6O3 / Number of atoms: 81 / Formula weight: 596.694 / Formal charge: 0
Others

6y6w
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: OE8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Y6W
History
Create componentFeb 28, 2020
Initial releaseMar 11, 2020
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 3.385Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[CH](CCC3CCCCC3)C(=O)Nc4ccc(F)cc4)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)NC(CCC4CCCCC4)C(=O)Nc5ccc(cc5)F)N

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SMILES CANONICAL

CACTVS 3.385Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CCCCC3)C(=O)Nc4ccc(F)cc4)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)N[C@@H](CCC4CCCCC4)C(=O)Nc5ccc(cc5)F)N

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InChI

InChI 1.03InChI=1S/C34H37FN6O3/c35-26-16-18-27(19-17-26)39-34(44)30(20-13-23-7-3-1-4-8-23)40-32(42)25-14-11-24(12-15-25)21-37-33(43)29-22-38-41(31(29)36)28-9-5-2-6-10-28/h2,5-6,9-12,14-19,22-23,30H,1,3-4,7-8,13,20-21,36H2,(H,37,43)(H,39,44)(H,40,42)/t30-/m0/s1

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InChIKey

InChI 1.03DRRUHOOICOBDHW-PMERELPUSA-N

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PDB entries

Showing all 1 items

PDB-6zwp:
p38a bound with SR348

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