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- ChemComp-WO0: [(2S,3S,4aR,8aR)-2-hydroxy-3,5,5,8,8-pentamethyldecahydronaphthal... -

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Basic information

EntryDatabase: PDB chemical components / ID: WO0
NameName: [(2S,3S,4aR,8aR)-2-hydroxy-3,5,5,8,8-pentamethyldecahydronaphthalen-2-yl]acetic acid

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Chemical information

Composition
Formula: C17H30O3 / Number of atoms: 50 / Formula weight: 282.418 / Formal charge: 0
Others

7g1g

Type: non-polymer / PDB classification: HETAIN / Three letter code: WO0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7G1G
History
Create componentMay 15, 2023
Initial releaseJun 14, 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

ACDLabs 12.01O=C(O)CC1(O)CC2C(CC1C)C(C)(C)CCC2(C)C
CACTVS 3.385C[CH]1C[CH]2[CH](C[C]1(O)CC(O)=O)C(C)(C)CCC2(C)C
OpenEye OEToolkits 2.0.7CC1CC2C(CC1(CC(=O)O)O)C(CCC2(C)C)(C)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1C[C@@H]2[C@@H](C[C@]1(O)CC(O)=O)C(C)(C)CCC2(C)C
OpenEye OEToolkits 2.0.7C[C@H]1C[C@@H]2[C@@H](C[C@@]1(CC(=O)O)O)C(CCC2(C)C)(C)C

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InChI

InChI 1.06InChI=1S/C17H30O3/c1-11-8-12-13(9-17(11,20)10-14(18)19)16(4,5)7-6-15(12,2)3/h11-13,20H,6-10H2,1-5H3,(H,18,19)/t11-,12+,13+,17-/m0/s1

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InChIKey

InChI 1.06ROMWJRAXZKFARW-ZBYUQBLASA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2S,3S,4aR,8aR)-2-hydroxy-3,5,5,8,8-pentamethyldecahydronaphthalen-2-yl]acetic acid
OpenEye OEToolkits 2.0.72-[(2~{S},3~{S},4~{a}~{R},8~{a}~{R})-3,5,5,8,8-pentamethyl-2-oxidanyl-3,4,4~{a},6,7,8~{a}-hexahydro-1~{H}-naphthalen-2-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-7g1g:
Crystal Structure of human FABP4 in complex with 2-(2-hydroxy-3,5,5,8,8-pentamethyl-3,4,4a,6,7,8a-hexahydro-1H-naphthalen-2-yl)acetic acid, i.e. SMILES [C@H]12[C@@H](C(CCC1(C)C)(C)C)C[C@@H]([C@](C2)(CC(=O)O)O)C with IC50=0.315 microM

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