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- ChemComp-75A: N-acetyl-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iod... -

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Basic information

EntryDatabase: PDB chemical components / ID: 75A
NameName: N-acetyl-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithinamide

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Chemical information

Composition
Formula: C24H28F2IN4O7P / Number of atoms: 67 / Formula weight: 680.377 / Formal charge: 0
Others

4ge2

ACE

FTY

0G5

NH2

Type: peptide-like / PDB classification: ATOMP / Three letter code: 75A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GE2 / Subcomponent: ACE, FTY, 0G5, NH2
History
Create componentAug 10, 2012
Initial releaseOct 26, 2012
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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(c1cc(I)ccc1)NCCCC(C(=O)N)NC(=O)C(NC(=O)C)Cc2ccc(cc2)C(F)(F)P(=O)(O)O
CACTVS 3.370CC(=O)N[CH](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)C(=O)N[CH](CCCNC(=O)c2cccc(I)c2)C(N)=O
OpenEye OEToolkits 1.7.6CC(=O)NC(Cc1ccc(cc1)C(F)(F)P(=O)(O)O)C(=O)NC(CCCNC(=O)c2cccc(c2)I)C(=O)N

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SMILES CANONICAL

CACTVS 3.370CC(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)C(=O)N[C@@H](CCCNC(=O)c2cccc(I)c2)C(N)=O
OpenEye OEToolkits 1.7.6CC(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)P(=O)(O)O)C(=O)N[C@@H](CCCNC(=O)c2cccc(c2)I)C(=O)N

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InChI

InChI 1.03InChI=1S/C24H28F2IN4O7P/c1-14(32)30-20(12-15-7-9-17(10-8-15)24(25,26)39(36,37)38)23(35)31-19(21(28)33)6-3-11-29-22(34)16-4-2-5-18(27)13-16/h2,4-5,7-10,13,19-20H,3,6,11-12H2,1H3,(H2,28,33)(H,29,34)(H,30,32)(H,31,35)(H2,36,37,38)/t19-,20-/m0/s1

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InChIKey

InChI 1.03DSHZHFAULLMSCZ-PMACEKPBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-acetyl-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithinamide
OpenEye OEToolkits 1.7.6[[4-[(2S)-2-acetamido-3-[[(2S)-1-azanyl-5-[(3-iodanylphenyl)carbonylamino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanylidene-propyl]phenyl]-bis(fluoranyl)methyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-4ge2:
Crystal structure of human protein tyrosine phosphatase PTPN9 (MEG2) complex with compound 3

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