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- ChemComp-S91: [4-({5-(AMINOCARBONYL)-4-[(3-METHYLPHENYL)AMINO]PYRIMIDIN-2-YL}AM... -

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Basic information

EntryDatabase: PDB chemical components / ID: S91
NameName: [4-({5-(aminocarbonyl)-4-[(3-methylphenyl)amino]pyrimidin-2-yl}amino)phenyl]acetic acid
Synonyms: (4-{[5-CARBAMOYL-4-(3-METHYLANILINO)PYRIMIDIN-2-YL]AMINO}PHENYL)ACETIC ACID

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Chemical information

Composition
Formula: C20H19N5O3 / Number of atoms: 47 / Formula weight: 377.397 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: S91
History
Create componentMar 22, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04O=C(O)Cc1ccc(cc1)Nc2nc(c(cn2)C(=O)N)Nc3cc(ccc3)C
CACTVS 3.341Cc1cccc(Nc2nc(Nc3ccc(CC(O)=O)cc3)ncc2C(N)=O)c1
OpenEye OEToolkits 1.5.0Cc1cccc(c1)Nc2c(cnc(n2)Nc3ccc(cc3)CC(=O)O)C(=O)N

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SMILES CANONICAL

CACTVS 3.341Cc1cccc(Nc2nc(Nc3ccc(CC(O)=O)cc3)ncc2C(N)=O)c1
OpenEye OEToolkits 1.5.0Cc1cccc(c1)Nc2c(cnc(n2)Nc3ccc(cc3)CC(=O)O)C(=O)N

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InChI

InChI 1.03InChI=1S/C20H19N5O3/c1-12-3-2-4-15(9-12)23-19-16(18(21)28)11-22-20(25-19)24-14-7-5-13(6-8-14)10-17(26)27/h2-9,11H,10H2,1H3,(H2,21,28)(H,26,27)(H2,22,23,24,25)

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InChIKey

InChI 1.03PAIQRYUOBBCBSE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[4-({5-carbamoyl-4-[(3-methylphenyl)amino]pyrimidin-2-yl}amino)phenyl]acetic acid
OpenEye OEToolkits 1.5.02-[4-[[5-aminocarbonyl-4-[(3-methylphenyl)amino]pyrimidin-2-yl]amino]phenyl]ethanoic acid

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PDB entries

Showing all 2 items

PDB-2z7l:
Unphosphorylated Mitogen Activated Protein Kinase ERK2 in Complex with (4-{[5-Carbamoyl-4-(3-Methylanilino)Pyrimidin 2-Yl]Amino}Phenyl)Acetic Acid

PDB-2z8c:
Phosphorylated insulin receptor tyrosine kinase in complex with (4-{[5-carbamoyl-4-(3-methylanilino)pyrimidin-2-yl]amino}phenyl)acetic acid

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