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- ChemComp-KNF: Olorinab -

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Basic information

EntryDatabase: PDB chemical components / ID: KNF
NameName: Olorinab
Synonyms: (2~{S},4~{S})-~{N}-[(2~{S})-3,3-dimethyl-1-oxidanyl-butan-2-yl]-9-(4-oxidanylpyrazin-2-yl)-8,9-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),7-diene-7-carboxamide

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Chemical information

Composition
Formula: C18H23N5O3 / Number of atoms: 49 / Formula weight: 357.407 / Formal charge: 0
Others

8guq

Type: non-polymer / PDB classification: HETAIN / Three letter code: KNF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8GUQ
History
Create componentOct 3, 2022
Initial releaseMay 10, 2023
Modify nameSep 15, 2023
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 3.385CC(C)(C)[CH](CO)NC(=O)c1nn(c2c[n+]([O-])ccn2)c3[CH]4C[CH]4Cc13
OpenEye OEToolkits 2.0.7CC(C)(C)C(CO)NC(=O)c1c2c(n(n1)c3c[n+](ccn3)[O-])C4CC4C2

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)[C@@H](CO)NC(=O)c1nn(c2c[n+]([O-])ccn2)c3[C@H]4C[C@H]4Cc13
OpenEye OEToolkits 2.0.7CC(C)(C)[C@@H](CO)NC(=O)c1c2c(n(n1)c3c[n+](ccn3)[O-])[C@H]4C[C@H]4C2

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InChI

InChI 1.06InChI=1S/C18H23N5O3/c1-18(2,3)13(9-24)20-17(25)15-12-7-10-6-11(10)16(12)23(21-15)14-8-22(26)5-4-19-14/h4-5,8,10-11,13,24H,6-7,9H2,1-3H3,(H,20,25)/t10-,11-,13+/m0/s1

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InChIKey

InChI 1.06ACSQLTBPYZSGBA-GMXVVIOVSA-N

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PDB entries

Showing all 1 items

PDB-8guq:
Cryo-EM structure of CB2-G protein complex

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