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- ChemComp-LZW: (4~{S})-4-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1~{H}-cyclopenta[c... -

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Basic information

EntryDatabase: PDB chemical components / ID: LZW
NameName: (4~{S})-4-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide

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Chemical information

Composition
Formula: C18H18N2O3S / Number of atoms: 42 / Formula weight: 342.412 / Formal charge: 0
Others

6sys

Type: non-polymer / PDB classification: HETAIN / Three letter code: LZW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SYS
History
Create componentOct 1, 2019
Initial releaseOct 14, 2020
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

CACTVS 3.385N[S](=O)(=O)c1ccc2N[CH](C3=C(CCC3)c2c1)c4ccc(O)cc4
OpenEye OEToolkits 2.0.7c1cc(ccc1C2C3=C(CCC3)c4cc(ccc4N2)S(=O)(=O)N)O

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc2N[C@H](C3=C(CCC3)c2c1)c4ccc(O)cc4
OpenEye OEToolkits 2.0.7c1cc(ccc1[C@H]2C3=C(CCC3)c4cc(ccc4N2)S(=O)(=O)N)O

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InChI

InChI 1.03InChI=1S/C18H18N2O3S/c19-24(22,23)13-8-9-17-16(10-13)14-2-1-3-15(14)18(20-17)11-4-6-12(21)7-5-11/h4-10,18,20-21H,1-3H2,(H2,19,22,23)/t18-/m0/s1

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InChIKey

InChI 1.03YMXRDHIBABQPGR-SFHVURJKSA-N

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PDB entries

Showing all 1 items

PDB-6sys:
Crystal structure of (3aR,4S,9bS)-4-(4-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide with carbonic anhydrase 2

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