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- ChemComp-OR8: 2-CHLORO-N-[[4-(3,5-DIMETHYLISOXAZOL-4-YL)PHENYL]METHYL]-1,4-DIME... -

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Basic information

EntryDatabase: PDB chemical components / ID: OR8
NameName: 2-chloro-N-[[4-(3,5-dimethylisoxazol-4-yl)phenyl]methyl]-1,4-dimethyl-1H-pyrazole-4-sulfonamide

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Chemical information

Composition
Formula: C17H19ClN4O3S / Number of atoms: 45 / Formula weight: 394.876 / Formal charge: 0
Others

3zr7

Type: non-polymer / PDB classification: HETAIN / Three letter code: OR8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZR7
History
Create componentJun 15, 2011
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01Clc1n(nc(c1S(=O)(=O)NCc3ccc(c2c(onc2C)C)cc3)C)C
CACTVS 3.385Cn1nc(C)c(c1Cl)[S](=O)(=O)NCc2ccc(cc2)c3c(C)onc3C
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)c2ccc(cc2)CNS(=O)(=O)c3c(nn(c3Cl)C)C

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SMILES CANONICAL

CACTVS 3.385Cn1nc(C)c(c1Cl)[S](=O)(=O)NCc2ccc(cc2)c3c(C)onc3C
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)c2ccc(cc2)CNS(=O)(=O)c3c(nn(c3Cl)C)C

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InChI

InChI 1.03InChI=1S/C17H19ClN4O3S/c1-10-15(12(3)25-21-10)14-7-5-13(6-8-14)9-19-26(23,24)16-11(2)20-22(4)17(16)18/h5-8,19H,9H2,1-4H3

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InChIKey

InChI 1.03XNTNHEPWXKNVBH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-chloro-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)benzyl]-1,3-dimethyl-1H-pyrazole-4-sulfonamide
OpenEye OEToolkits 1.9.25-chloranyl-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1,3-dimethyl-pyrazole-4-sulfonamide

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PDB entries

Showing all 3 items

PDB-3zr7:
Structural basis for agonism and antagonism for a set of chemically related progesterone receptor modulators

PDB-3zrb:
Structural basis for agonism and antagonism for a set of chemically related progesterone receptor modulators

PDB-4apu:
PR X-Ray structures in agonist conformations reveal two different mechanisms for partial agonism in 11beta-substituted steroids

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