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- ChemComp-WVE: (3aS,4R,9bR)-4-(2-chloro-4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: WVE
NameName: (3aS,4R,9bR)-4-(2-chloro-4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide

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Chemical information

Composition
Formula: C18H19ClN2O3S / Number of atoms: 44 / Formula weight: 378.873 / Formal charge: 0
Others

8ev2

Type: non-polymer / PDB classification: HETAIN / Three letter code: WVE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8EV2
History
Create componentOct 21, 2022
Initial releaseDec 28, 2022
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 12.01NS(=O)(=O)c1ccc2NC(C3CCCC3c2c1)c1ccc(O)cc1Cl
CACTVS 3.385N[S](=O)(=O)c1ccc2N[CH]([CH]3CCC[CH]3c2c1)c4ccc(O)cc4Cl
OpenEye OEToolkits 2.0.7c1cc(c(cc1O)Cl)C2C3CCCC3c4cc(ccc4N2)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc2N[C@H]([C@H]3CCC[C@H]3c2c1)c4ccc(O)cc4Cl
OpenEye OEToolkits 2.0.7c1cc(c(cc1O)Cl)[C@H]2[C@H]3CCC[C@H]3c4cc(ccc4N2)S(=O)(=O)N

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InChI

InChI 1.06InChI=1S/C18H19ClN2O3S/c19-16-8-10(22)4-6-14(16)18-13-3-1-2-12(13)15-9-11(25(20,23)24)5-7-17(15)21-18/h4-9,12-13,18,21-22H,1-3H2,(H2,20,23,24)/t12-,13+,18-/m1/s1

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InChIKey

InChI 1.06BCOLVIOJRBHVNW-FHSNZYRGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3aS,4R,9bR)-4-(2-chloro-4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
OpenEye OEToolkits 2.0.7(3~{a}~{S},4~{R},9~{b}~{R})-4-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,5,9~{b}-hexahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide

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PDB-8ev2:
Dual Modulators

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