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- ChemComp-RWR: (2S)-2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-ph... -

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ID or keywords:

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Basic information

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

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Chemical information

Composition
Formula: C25H30O4 / Number of atoms: 59 / Formula weight: 394.503 / Formal charge: 0
Others

8bv2

Type: non-polymer / PDB classification: HETAIN / Three letter code: RWR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BV2
History
Create componentDec 7, 2022
Initial releaseJun 7, 2023
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

CACTVS 3.385Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[CH](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 3.1.0.0Cc1ccc(c(c1C(C(=O)O)OC(C)(C)C)c2ccc3c(c2)CCCO3)C4CC4

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[C@H](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 3.1.0.0Cc1ccc(c(c1[C@@H](C(=O)O)OC(C)(C)C)c2ccc3c(c2)CCCO3)C4CC4

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InChI

InChI 1.06InChI=1S/C25H30O4/c1-15-7-11-19(16-8-9-16)22(21(15)23(24(26)27)29-25(2,3)4)18-10-12-20-17(14-18)6-5-13-28-20/h7,10-12,14,16,23H,5-6,8-9,13H2,1-4H3,(H,26,27)/t23-/m0/s1

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InChIKey

InChI 1.06UDFCYQOJPMKLMT-QHCPKHFHSA-N

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PDB entries

Showing all 2 items

PDB-8bv2:
Biological and structural analysis of new potent Integrase-LEDGF allosteric HIV-1 inhibitors

PDB-8cbr:
HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor BDM-2

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