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- ChemComp-JZG: 3-{1-[3-(biphenyl-4-ylamino)-3-oxopropyl]-1H-1,2,3-triazol-4-yl}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: JZG
NameName: 3-{1-[3-(biphenyl-4-ylamino)-3-oxopropyl]-1H-1,2,3-triazol-4-yl}-6-hydroxy-1-methyl-2-phenyl-1H-indole-5-carboxylic acid

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Chemical information

Composition
Formula: C33H27N5O4 / Number of atoms: 69 / Formula weight: 557.599 / Formal charge: 0
Others

3irl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JZG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IRL
History
Create componentSep 21, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 11.02O=C(Nc2ccc(c1ccccc1)cc2)CCn3nnc(c3)c6c4cc(C(=O)O)c(O)cc4n(c6c5ccccc5)C
CACTVS 3.352Cn1c2cc(O)c(cc2c(c3cn(CCC(=O)Nc4ccc(cc4)c5ccccc5)nn3)c1c6ccccc6)C(O)=O
OpenEye OEToolkits 1.7.0Cn1c2cc(c(cc2c(c1c3ccccc3)c4cn(nn4)CCC(=O)Nc5ccc(cc5)c6ccccc6)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.352Cn1c2cc(O)c(cc2c(c3cn(CCC(=O)Nc4ccc(cc4)c5ccccc5)nn3)c1c6ccccc6)C(O)=O
OpenEye OEToolkits 1.7.0Cn1c2cc(c(cc2c(c1c3ccccc3)c4cn(nn4)CCC(=O)Nc5ccc(cc5)c6ccccc6)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C33H27N5O4/c1-37-28-19-29(39)26(33(41)42)18-25(28)31(32(37)23-10-6-3-7-11-23)27-20-38(36-35-27)17-16-30(40)34-24-14-12-22(13-15-24)21-8-4-2-5-9-21/h2-15,18-20,39H,16-17H2,1H3,(H,34,40)(H,41,42)

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InChIKey

InChI 1.03RATFAFAWIWHLMR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.023-{1-[3-(biphenyl-4-ylamino)-3-oxopropyl]-1H-1,2,3-triazol-4-yl}-6-hydroxy-1-methyl-2-phenyl-1H-indole-5-carboxylic acid
OpenEye OEToolkits 1.6.16-hydroxy-1-methyl-3-[1-[3-oxo-3-[(4-phenylphenyl)amino]propyl]-1,2,3-triazol-4-yl]-2-phenyl-indole-5-carboxylic acid

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PDB entries

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PDB-3o5x:
Crystal structure of the oncogenic tyrosine phosphatase SHP2 complexed with a salicylic acid-based small molecule inhibitor

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