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- ChemComp-W9Q: (3aR,4R,5R,6S,7R,7aR)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6,7,7a-h... -

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Basic information

EntryDatabase: PDB chemical components / ID: W9Q
NameName: (3aR,4R,5R,6S,7R,7aR)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6,7,7a-hexahydro-4,7-methano-1,2-benzoxazole-5-carboxylic acid

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Chemical information

Composition
Formula: C16H16ClNO3 / Number of atoms: 37 / Formula weight: 305.756 / Formal charge: 0
Others

7fyv

Type: non-polymer / PDB classification: HETAIN / Three letter code: W9Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FYV
History
Create componentMay 9, 2023
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / PubChem / 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)C1C2CC(C1C)C1ON=C(C21)c1ccc(Cl)cc1
CACTVS 3.385C[CH]1[CH]2C[CH]([CH]1C(O)=O)[CH]3[CH]2ON=C3c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7CC1C2CC(C1C(=O)O)C3C2ON=C3c4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@H]1[C@H]2C[C@@H]([C@@H]1C(O)=O)[C@H]3[C@@H]2ON=C3c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7C[C@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@H]3[C@@H]2ON=C3c4ccc(cc4)Cl

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InChI

InChI 1.06InChI=1S/C16H16ClNO3/c1-7-10-6-11(12(7)16(19)20)13-14(18-21-15(10)13)8-2-4-9(17)5-3-8/h2-5,7,10-13,15H,6H2,1H3,(H,19,20)/t7-,10+,11-,12+,13+,15+/m0/s1

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InChIKey

InChI 1.06DIXBEPXHIWBAHY-APLPMICTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3aR,4R,5R,6S,7R,7aR)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6,7,7a-hexahydro-4,7-methano-1,2-benzoxazole-5-carboxylic acid
OpenEye OEToolkits 2.0.7(1~{R},2~{R},6~{R},7~{R},8~{R},9~{S})-5-(4-chlorophenyl)-9-methyl-3-oxa-4-azatricyclo[5.2.1.0^{2,6}]dec-4-ene-8-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7fyv:
Crystal Structure of human FABP4 in complex with 5-(4-chlorophenyl)-9-methyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-8-carboxylic acid, i.e. SMILES [C@H]12[C@H]3[C@@H]([C@@H]([C@@H]([C@H]1ON=C2c1ccc(cc1)Cl)C3)C)C(=O)O with IC50=5.6 microM

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