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- ChemComp-W2Q: (2~{S})-2-[3-cyclopropyl-2-(3,4-dihydro-2~{H}-chromen-6-yl)-6-met... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: W2Q
NameName: (2~{S})-2-[3-cyclopropyl-2-(3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid

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Chemical information

Composition
Formula: C24H26O4 / Number of atoms: 54 / Formula weight: 378.461 / Formal charge: 0
Others

8cbt

Type: non-polymer / PDB classification: HETAIN / Three letter code: W2Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CBT
History
Create componentApr 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(c3ccc4OCCCc4c3)c1[CH](OC5CC5)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1C(C(=O)O)OC2CC2)c3ccc4c(c3)CCCO4)C5CC5

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[C@H](OC5CC5)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1[C@@H](C(=O)O)OC2CC2)c3ccc4c(c3)CCCO4)C5CC5

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InChI

InChI 1.06InChI=1S/C24H26O4/c1-14-4-10-19(15-5-6-15)22(21(14)23(24(25)26)28-18-8-9-18)17-7-11-20-16(13-17)3-2-12-27-20/h4,7,10-11,13,15,18,23H,2-3,5-6,8-9,12H2,1H3,(H,25,26)/t23-/m0/s1

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InChIKey

InChI 1.06IJYFYODKNOUTEK-QHCPKHFHSA-N

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PDB entries

Showing all 1 items

PDB-8cbt:
HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT872

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