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- ChemComp-YX9: (5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(1H-tetra... -

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Basic information

EntryDatabase: PDB chemical components / ID: YX9
NameName: (5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-one

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Chemical information

Composition
Formula: C21H29F2N5O2 / Number of atoms: 59 / Formula weight: 421.484 / Formal charge: 0
Others

8gcm

Type: non-polymer / PDB classification: HETAIN / Three letter code: YX9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8GCM
History
Create componentMar 2, 2023
Initial releaseJan 3, 2024
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

ACDLabs 12.01FC(F)(c1ccccc1)C(O)CCC1CCC(=O)N1CCCCCCc1nnn[NH]1
CACTVS 3.385O[CH](CC[CH]1CCC(=O)N1CCCCCCc2[nH]nnn2)C(F)(F)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(C(CCC2CCC(=O)N2CCCCCCc3[nH]nnn3)O)(F)F

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SMILES CANONICAL

CACTVS 3.385O[C@H](CC[C@H]1CCC(=O)N1CCCCCCc2[nH]nnn2)C(F)(F)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C([C@@H](CC[C@H]2CCC(=O)N2CCCCCCc3[nH]nnn3)O)(F)F

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InChI

InChI 1.06InChI=1S/C21H29F2N5O2/c22-21(23,16-8-4-3-5-9-16)18(29)13-11-17-12-14-20(30)28(17)15-7-2-1-6-10-19-24-26-27-25-19/h3-5,8-9,17-18,29H,1-2,6-7,10-15H2,(H,24,25,26,27)/t17-,18+/m0/s1

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InChIKey

InChI 1.06ZFXWQALCLYEUAK-ZWKOTPCHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
OpenEye OEToolkits 2.0.7(5~{S})-5-[(3~{R})-4,4-bis(fluoranyl)-3-oxidanyl-4-phenyl-butyl]-1-[6-(1~{H}-1,2,3,4-tetrazol-5-yl)hexyl]pyrrolidin-2-one

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PDB entries

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PDB-8gcm:
Cryo-EM Structure of the Prostaglandin E Receptor EP4 Coupled to G Protein

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