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- ChemComp-1CG: [(4-{(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]et... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1CG
NameName: [(4-{(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl}phenyl)amino](oxo)acetic acid

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Chemical information

Composition
Formula: C23H18FN3O6S / Number of atoms: 52 / Formula weight: 483.469 / Formal charge: 0
Others

4i8n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1CG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4I8N
History
Create componentDec 5, 2012
Initial releaseDec 21, 2012
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 12.01O=C(O)C(=O)Nc1ccc(cc1)CC(c2nc3ccccc3o2)S(=O)(=O)Nc4ccc(F)cc4
CACTVS 3.370OC(=O)C(=O)Nc1ccc(C[CH](c2oc3ccccc3n2)[S](=O)(=O)Nc4ccc(F)cc4)cc1
OpenEye OEToolkits 1.7.6c1ccc2c(c1)nc(o2)C(Cc3ccc(cc3)NC(=O)C(=O)O)S(=O)(=O)Nc4ccc(cc4)F

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SMILES CANONICAL

CACTVS 3.370OC(=O)C(=O)Nc1ccc(C[C@@H](c2oc3ccccc3n2)[S](=O)(=O)Nc4ccc(F)cc4)cc1
OpenEye OEToolkits 1.7.6c1ccc2c(c1)nc(o2)[C@H](Cc3ccc(cc3)NC(=O)C(=O)O)S(=O)(=O)Nc4ccc(cc4)F

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InChI

InChI 1.03InChI=1S/C23H18FN3O6S/c24-15-7-11-17(12-8-15)27-34(31,32)20(22-26-18-3-1-2-4-19(18)33-22)13-14-5-9-16(10-6-14)25-21(28)23(29)30/h1-12,20,27H,13H2,(H,25,28)(H,29,30)/t20-/m0/s1

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InChIKey

InChI 1.03ZSINWSQBKYZRCH-FQEVSTJZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(4-{(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl}phenyl)amino](oxo)acetic acid
OpenEye OEToolkits 1.7.62-[[4-[(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]phenyl]amino]-2-oxidanylidene-ethanoic acid

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PDB entries

Showing all 1 items

PDB-4i8n:
CRYSTAL STRUCTURE of PROTEIN TYROSINE PHOSPHATASE 1B IN COMPLEX WITH AN INHIBITOR [(4-{(2S)-2-(1,3-BENZOXAZOL-2-YL)-2-[(4-FLUOROPHENYL)SULFAMOYL]ETHYL}PHENYL)AMINO](OXO)ACETIC ACID

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