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- ChemComp-WH3: (3aR,6S,7R,7aS)-1-oxo-2-(2-phenylethyl)-1,2,3,6,7,7a-hexahydro-3a... -

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Basic information

EntryDatabase: PDB chemical components / ID: WH3
NameName: (3aR,6S,7R,7aS)-1-oxo-2-(2-phenylethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid

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Chemical information

Composition
Formula: C17H17NO4 / Number of atoms: 39 / Formula weight: 299.321 / Formal charge: 0
Others

7fzo

Type: non-polymer / PDB classification: HETAIN / Three letter code: WH3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FZO
History
Create componentMay 12, 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)C1C2C(=O)N(CC32C=CC1O3)CCc1ccccc1
CACTVS 3.385OC(=O)[CH]1[CH]2O[C]3(CN(CCc4ccccc4)C(=O)[CH]13)C=C2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCN2CC34C=CC(O3)C(C4C2=O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H]1[C@H]2O[C@]3(CN(CCc4ccccc4)C(=O)[C@@H]13)C=C2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCN2C[C@]34C=C[C@H](O3)[C@@H]([C@@H]4C2=O)C(=O)O

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InChI

InChI 1.06InChI=1S/C17H17NO4/c19-15-14-13(16(20)21)12-6-8-17(14,22-12)10-18(15)9-7-11-4-2-1-3-5-11/h1-6,8,12-14H,7,9-10H2,(H,20,21)/t12-,13-,14+,17-/m0/s1

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InChIKey

InChI 1.06MPBLVPMGVIUHFH-ZJOBFFGXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3aR,6S,7R,7aS)-1-oxo-2-(2-phenylethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
OpenEye OEToolkits 2.0.7(1~{R},5~{S},6~{R},7~{S})-4-oxidanylidene-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7fzo:
Crystal Structure of human FABP4 in complex with 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid, i.e. SMILES [C@H]12[C@@]3(O[C@H]([C@H]2C(=O)O)C=C3)CN(C1=O)CCc1ccccc1 with IC50=3.5 microM

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