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- ChemComp-U5S: (2~{S})-2-[3-cyclopropyl-2-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H... -

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Basic information

EntryDatabase: PDB chemical components / ID: U5S
NameName: (2~{S})-2-[3-cyclopropyl-2-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid

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Chemical information

Composition
Formula: C25H27FO4 / Number of atoms: 57 / Formula weight: 410.478 / Formal charge: 0
Others

8cbv

Type: non-polymer / PDB classification: HETAIN / Three letter code: U5S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CBV
History
Create componentJan 26, 2023
Initial releaseJun 7, 2023
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 3.385Cc1ccc(C2CC2)c(c3cc(F)c4OCCCc4c3C)c1[CH](OC5CC5)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1C(C(=O)O)OC2CC2)c3cc(c4c(c3C)CCCO4)F)C5CC5

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(C2CC2)c(c3cc(F)c4OCCCc4c3C)c1[C@H](OC5CC5)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1[C@@H](C(=O)O)OC2CC2)c3cc(c4c(c3C)CCCO4)F)C5CC5

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InChI

InChI 1.06InChI=1S/C25H27FO4/c1-13-5-10-18(15-6-7-15)22(21(13)24(25(27)28)30-16-8-9-16)19-12-20(26)23-17(14(19)2)4-3-11-29-23/h5,10,12,15-16,24H,3-4,6-9,11H2,1-2H3,(H,27,28)/t24-/m0/s1

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InChIKey

InChI 1.06TZYJXTQEMZMKAV-DEOSSOPVSA-N

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PDB entries

Showing all 1 items

PDB-8cbv:
HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT916

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