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- ChemComp-ORB: N-{(1R)-1-[4-(2-CHLORO-5-FLUOROPYRIDIN-3-YL)PHENYL]ETHYL}-3,5-DIM... -

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Basic information

EntryDatabase: PDB chemical components / ID: ORB
NameName: N-{(1R)-1-[4-(2-chloro-5-fluoropyridin-3-yl)phenyl]ethyl}-3,5-dimethylisoxazole-4-sulfonamide

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Chemical information

Composition
Formula: C18H17ClFN3O3S / Number of atoms: 44 / Formula weight: 409.862 / Formal charge: 0
Others

3zra

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ORB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZRA
History
Create componentJun 15, 2011
Modify descriptorSep 5, 2014
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 12.01O=S(=O)(c1c(onc1C)C)NC(c3ccc(c2cc(F)cnc2Cl)cc3)C
CACTVS 3.385C[CH](N[S](=O)(=O)c1c(C)onc1C)c2ccc(cc2)c3cc(F)cnc3Cl
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)S(=O)(=O)NC(C)c2ccc(cc2)c3cc(cnc3Cl)F

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SMILES CANONICAL

CACTVS 3.385C[C@@H](N[S](=O)(=O)c1c(C)onc1C)c2ccc(cc2)c3cc(F)cnc3Cl
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)S(=O)(=O)N[C@H](C)c2ccc(cc2)c3cc(cnc3Cl)F

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InChI

InChI 1.03InChI=1S/C18H17ClFN3O3S/c1-10(23-27(24,25)17-11(2)22-26-12(17)3)13-4-6-14(7-5-13)16-8-15(20)9-21-18(16)19/h4-10,23H,1-3H3/t10-/m1/s1

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InChIKey

InChI 1.03UOZIRTCHSJAAOG-SNVBAGLBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{(1R)-1-[4-(2-chloro-5-fluoropyridin-3-yl)phenyl]ethyl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide
OpenEye OEToolkits 1.9.2N-[(1R)-1-[4-(2-chloranyl-5-fluoranyl-pyridin-3-yl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

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PDB entries

Showing all 1 items

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

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