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- ChemComp-OEB: 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pyrid... -

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Basic information

EntryDatabase: PDB chemical components / ID: OEB
NameName: 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
Synonyms: SR92

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Chemical information

Composition
Formula: C34H39N7O3 / Number of atoms: 83 / Formula weight: 593.719 / Formal charge: 0
Others

6y70
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: OEB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Y70
History
Create componentFeb 28, 2020
Initial releaseMar 11, 2020
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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)NCc4ccncc4)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)NC(CCC4CCCCC4)C(=O)NCc5ccncc5)N

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SMILES CANONICAL

CACTVS 3.385Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CCCCC3)C(=O)NCc4ccncc4)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)N[C@@H](CCC4CCCCC4)C(=O)NCc5ccncc5)N

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InChI

InChI 1.03InChI=1S/C34H39N7O3/c35-31-29(23-39-41(31)28-9-5-2-6-10-28)33(43)37-21-25-11-14-27(15-12-25)32(42)40-30(16-13-24-7-3-1-4-8-24)34(44)38-22-26-17-19-36-20-18-26/h2,5-6,9-12,14-15,17-20,23-24,30H,1,3-4,7-8,13,16,21-22,35H2,(H,37,43)(H,38,44)(H,40,42)/t30-/m0/s1

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InChIKey

InChI 1.03SYJAXZVNUTWQPV-PMERELPUSA-N

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PDB entries

Showing all 1 items

PDB-6zwr:
p38a bound with SR92

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