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- ChemComp-901: 2-[(4-{2-ACETYLAMINO-2-[4-(1-CARBOXY-3-METHYLSULFANYL-PROPYLCARBA... -

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Basic information

EntryDatabase: PDB chemical components / ID: 901
NameName: 2-[(4-{2-acetylamino-2-[4-(1-carboxy-3-methylsulfanyl-propylcarbamoyl)-butylcarbamoyl]-ethyl}-2-ethyl-phenyl)-oxalyl-am
Synonyms: COMPOUND 19

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Chemical information

Composition
Formula: C32H40N4O10S / Number of atoms: 87 / Formula weight: 672.746 / Formal charge: 0
Others

1nz7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 901 / Model coordinates PDB-ID: 1NZ7
History
Create componentFeb 26, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=C(N(c1ccccc1C(=O)O)c2ccc(cc2CC)CC(C(=O)NCCCCC(=O)NC(C(=O)O)CCSC)NC(=O)C)C(=O)O
CACTVS 3.341CCc1cc(C[CH](NC(C)=O)C(=O)NCCCCC(=O)N[CH](CCSC)C(O)=O)ccc1N(C(=O)C(O)=O)c2ccccc2C(O)=O
OpenEye OEToolkits 1.5.0CCc1cc(ccc1N(c2ccccc2C(=O)O)C(=O)C(=O)O)CC(C(=O)NCCCCC(=O)NC(CCSC)C(=O)O)NC(=O)C

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SMILES CANONICAL

CACTVS 3.341CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(O)=O)ccc1N(C(=O)C(O)=O)c2ccccc2C(O)=O
OpenEye OEToolkits 1.5.0CCc1cc(ccc1N(c2ccccc2C(=O)O)C(=O)C(=O)O)C[C@@H](C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)O)NC(=O)C

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InChI

InChI 1.03InChI=1S/C32H40N4O10S/c1-4-21-17-20(12-13-25(21)36(29(40)32(45)46)26-10-6-5-9-22(26)30(41)42)18-24(34-19(2)37)28(39)33-15-8-7-11-27(38)35-23(31(43)44)14-16-47-3/h5-6,9-10,12-13,17,23-24H,4,7-8,11,14-16,18H2,1-3H3,(H,33,39)(H,34,37)(H,35,38)(H,41,42)(H,43,44)(H,45,46)/t23-,24-/m0/s1

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InChIKey

InChI 1.03JYWLVKREVMTEJA-ZEQRLZLVSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[(4-{(2S)-2-(acetylamino)-3-[(5-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]amino}-5-oxopentyl)amino]-3-oxopropyl}-2-ethylphenyl)(carboxycarbonyl)amino]benzoic acid
OpenEye OEToolkits 1.5.02-[[4-[(2S)-2-acetamido-3-[[5-[[(2S)-1-hydroxy-4-methylsulfanyl-1-oxo-butan-2-yl]amino]-5-oxo-pentyl]amino]-3-oxo-propyl]-2-ethyl-phenyl]-(carboxycarbonyl)amino]benzoic acid

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PDB entries

Showing all 1 items

PDB-1nz7:
POTENT, SELECTIVE INHIBITORS OF PROTEIN TYROSINE PHOSPHATASE 1B USING A SECOND PHOSPHOTYROSINE BINDING SITE, complexed with compound 19.

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