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- ChemComp-WNW: 4-methyl-N-{[(3aR,4R,5R,7R,7aR)-octahydro-1H-4,7-methanoinden-5-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: WNW
NameName: 4-methyl-N-{[(3aR,4R,5R,7R,7aR)-octahydro-1H-4,7-methanoinden-5-yl]carbamoyl}benzene-1-sulfonamide

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Chemical information

Composition
Formula: C18H24N2O3S / Number of atoms: 48 / Formula weight: 348.46 / Formal charge: 0
Others

7g1f

Type: non-polymer / PDB classification: HETAIN / Three letter code: WNW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7G1F
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 12.01Cc1ccc(cc1)S(=O)(=O)NC(=O)NC1CC2CC1C1CCCC21
CACTVS 3.385Cc1ccc(cc1)[S](=O)(=O)NC(=O)N[CH]2C[CH]3C[CH]2[CH]4CCC[CH]34
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)S(=O)(=O)NC(=O)NC2CC3CC2C4C3CCC4

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1)[S](=O)(=O)NC(=O)N[C@@H]2C[C@H]3C[C@@H]2[C@@H]4CCC[C@H]34
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)S(=O)(=O)NC(=O)N[C@@H]2C[C@H]3C[C@@H]2[C@H]4[C@@H]3CCC4

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InChI

InChI 1.06InChI=1S/C18H24N2O3S/c1-11-5-7-13(8-6-11)24(22,23)20-18(21)19-17-10-12-9-16(17)15-4-2-3-14(12)15/h5-8,12,14-17H,2-4,9-10H2,1H3,(H2,19,20,21)/t12-,14-,15-,16-,17-/m1/s1

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InChIKey

InChI 1.06WZALWBDDQLUQBM-LMHBHQSJSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-methyl-N-{[(3aR,4R,5R,7R,7aR)-octahydro-1H-4,7-methanoinden-5-yl]carbamoyl}benzene-1-sulfonamide
OpenEye OEToolkits 2.0.71-(4-methylphenyl)sulfonyl-3-[(1~{R},2~{R},6~{R},7~{R},8~{R})-8-tricyclo[5.2.1.0^{2,6}]decanyl]urea

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PDB entries

Showing all 1 items

PDB-7g1f:
Crystal Structure of human FABP4 in complex with 1-(4-methylphenyl)sulfonyl-3-(8-tricyclo[5.2.1.02,6]decanyl)urea, i.e. SMILES [C@@H]12[C@H]3[C@@H]([C@H](C2)C[C@H]1NC(=O)NS(=O)(=O)c1ccc(cc1)C)CCC3 with IC50=1.3 microM

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