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- ChemComp-FF8: (2S)-2-{2-fluoro-3'-[(hexylcarbamoyl)oxy][1,1'-biphenyl]-4-yl}pro... -

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Basic information

EntryDatabase: PDB chemical components / ID: FF8
NameName: (2S)-2-{2-fluoro-3'-[(hexylcarbamoyl)oxy][1,1'-biphenyl]-4-yl}propanoic acid

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Chemical information

Composition
Formula: C22H26FNO4 / Number of atoms: 54 / Formula weight: 387.445 / Formal charge: 0
Others

5w58

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FF8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5W58
History
Create componentJun 17, 2017
Initial releaseJan 31, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / GtoPharmacology / PubChem / ZINC / 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 12.01c1(c(ccc(c1)C(C(O)=O)C)c2cc(ccc2)OC(=O)NCCCCCC)F
CACTVS 3.385CCCCCCNC(=O)Oc1cccc(c1)c2ccc(cc2F)[CH](C)C(O)=O
OpenEye OEToolkits 2.0.6CCCCCCNC(=O)Oc1cccc(c1)c2ccc(cc2F)C(C)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCNC(=O)Oc1cccc(c1)c2ccc(cc2F)[C@H](C)C(O)=O
OpenEye OEToolkits 2.0.6CCCCCCNC(=O)Oc1cccc(c1)c2ccc(cc2F)[C@H](C)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H26FNO4/c1-3-4-5-6-12-24-22(27)28-18-9-7-8-17(13-18)19-11-10-16(14-20(19)23)15(2)21(25)26/h7-11,13-15H,3-6,12H2,1-2H3,(H,24,27)(H,25,26)/t15-/m0/s1

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InChIKey

InChI 1.03USQOVYLRWBOSQC-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-{2-fluoro-3'-[(hexylcarbamoyl)oxy][1,1'-biphenyl]-4-yl}propanoic acid
OpenEye OEToolkits 2.0.6(2~{S})-2-[3-fluoranyl-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]propanoic acid

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PDB entries

Showing all 1 items

PDB-5w58:
Crystal Complex of Cyclooxygenase-2: (S)-ARN-2508 (a dual COX and FAAH inhibitor)

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