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- ChemComp-B26: N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-L-pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: B26
NameName: N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithyl-3-{[(4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alaninamide

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Chemical information

Composition
Formula: C42H45BrF2IN6O11P / Number of atoms: 109 / Formula weight: 1085.619 / Formal charge: 0
Others

4ge6

0GF

FTY

0G5

0GG

NH2

Type: peptide-like / PDB classification: ATOMP / Three letter code: B26 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GE6 / Subcomponent: 0GF, FTY, 0G5, 0GG, NH2
History
Create componentAug 10, 2012
Initial releaseOct 26, 2012
External linksUniChem / ChemSpider / PubChem / 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 12.01Brc4ccc(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CNC(=O)Cc1ccc(O)c(OC)c1)CCCNC(=O)c2cccc(I)c2)Cc3ccc(cc3)C(F)(F)P(=O)(O)O)cc4C
CACTVS 3.370COc1cc(CC(=O)NC[CH](NC(=O)[CH](CCCNC(=O)c2cccc(I)c2)NC(=O)[CH](Cc3ccc(cc3)C(F)(F)[P](O)(O)=O)NC(=O)c4ccc(Br)c(C)c4)C(N)=O)ccc1O
OpenEye OEToolkits 1.7.6Cc1cc(ccc1Br)C(=O)NC(Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(=O)NC(CCCNC(=O)c3cccc(c3)I)C(=O)NC(CNC(=O)Cc4ccc(c(c4)OC)O)C(=O)N

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SMILES CANONICAL

CACTVS 3.370COc1cc(CC(=O)NC[C@@H](NC(=O)[C@H](CCCNC(=O)c2cccc(I)c2)NC(=O)[C@H](Cc3ccc(cc3)C(F)(F)[P](O)(O)=O)NC(=O)c4ccc(Br)c(C)c4)C(N)=O)ccc1O
OpenEye OEToolkits 1.7.6Cc1cc(ccc1Br)C(=O)N[C@@H](Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(=O)N[C@@H](CCCNC(=O)c3cccc(c3)I)C(=O)N[C@H](CNC(=O)Cc4ccc(c(c4)OC)O)C(=O)N

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InChI

InChI 1.03InChI=1S/C42H45BrF2IN6O11P/c1-23-17-27(11-14-30(23)43)39(57)51-32(18-24-8-12-28(13-9-24)42(44,45)64(60,61)62)41(59)50-31(7-4-16-48-38(56)26-5-3-6-29(46)21-26)40(58)52-33(37(47)55)22-49-36(54)20-25-10-15-34(53)35(19-25)63-2/h3,5-6,8-15,17,19,21,31-33,53H,4,7,16,18,20,22H2,1-2H3,(H2,47,55)(H,48,56)(H,49,54)(H,50,59)(H,51,57)(H,52,58)(H2,60,61,62)/t31-,32-,33+/m0/s1

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InChIKey

InChI 1.03UUBNUVGMYMXEBE-XFCANUNOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithyl-3-{[(4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alaninamide
OpenEye OEToolkits 1.7.6[[4-[(2S)-3-[[(2S)-1-[[(2R)-1-azanyl-3-[2-(3-methoxy-4-oxidanyl-phenyl)ethanoylamino]-1-oxidanylidene-propan-2-yl]amino]-5-[(3-iodanylphenyl)carbonylamino]-1-oxidanylidene-pentan-2-yl]amino]-2-[(4-bromanyl-3-methyl-phenyl)carbonylamino]-3-oxidanylidene-propyl]phenyl]-bis(fluoranyl)methyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-4ge6:
Crystal structure of human protein tyrosine phosphatase PTPN9 (MEG2) complex with compound 7

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