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- ChemComp-U5L: (2~{S})-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2~{H}-c... -

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Basic information

EntryDatabase: PDB chemical components / ID: U5L
NameName: (2~{S})-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

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Chemical information

Composition
Formula: C26H32O4 / Number of atoms: 62 / Formula weight: 408.53 / Formal charge: 0
Others

8cbs

Type: non-polymer / PDB classification: HETAIN / Three letter code: U5L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CBS
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(c3ccc4OCCCc4c3C)c1[CH](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1C(C(=O)O)OC(C)(C)C)c2ccc3c(c2C)CCCO3)C4CC4

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3C)c1[C@H](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1[C@@H](C(=O)O)OC(C)(C)C)c2ccc3c(c2C)CCCO3)C4CC4

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InChI

InChI 1.06InChI=1S/C26H32O4/c1-15-8-11-20(17-9-10-17)23(22(15)24(25(27)28)30-26(3,4)5)19-12-13-21-18(16(19)2)7-6-14-29-21/h8,11-13,17,24H,6-7,9-10,14H2,1-5H3,(H,27,28)/t24-/m0/s1

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InChIKey

InChI 1.06QBUZBJOJZXBBCS-DEOSSOPVSA-N

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PDB entries

Showing all 1 items

PDB-8cbs:
HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT871

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