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- ChemComp-87B: N-(2-cyclobutyl-1H-1,3-benzodiazol-5-yl)benzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 87B
NameName: N-(2-cyclobutyl-1H-1,3-benzodiazol-5-yl)benzenesulfonamide

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Chemical information

Composition
Formula: C17H17N3O2S / Number of atoms: 40 / Formula weight: 327.401 / Formal charge: 0
Others

7pv3
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: 87B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PV3
History
Create componentOct 5, 2021
Modify nameOct 22, 2021
Modify descriptorAug 22, 2022
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

CACTVS 3.385O=[S](=O)(Nc1ccc2[nH]c(nc2c1)C3CCC3)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)Nc2ccc3c(c2)nc([nH]3)C4CCC4

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SMILES CANONICAL

CACTVS 3.385O=[S](=O)(Nc1ccc2[nH]c(nc2c1)C3CCC3)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)Nc2ccc3c(c2)nc([nH]3)C4CCC4

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InChI

InChI 1.06InChI=1S/C17H17N3O2S/c21-23(22,14-7-2-1-3-8-14)20-13-9-10-15-16(11-13)19-17(18-15)12-5-4-6-12/h1-3,7-12,20H,4-6H2,(H,18,19)

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InChIKey

InChI 1.06JZOKLZGVRONABT-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7z6i:
Crystal structure of p38alpha C162S in complex with SB20358 and CAS 2094667-81-7 (behind catalytic site; Y35 in), P 21 21 21

PDB-7z9t:
Crystal structure of p38alpha C162S in complex with ATPgS and CAS 2094667-81-7 (in catalytic site, Y35 out), P 1 21 1

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