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- ChemComp-MJ6: N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: MJ6
NameName: N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(4-bromophenyl)-N,N-dimethyl-beta-alaninamide

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Chemical information

Composition
Formula: C32H38BrF2N4O7PS / Number of atoms: 86 / Formula weight: 771.606 / Formal charge: 0
Others

7uc6

Type: non-polymer / PDB classification: HETAIN / Three letter code: MJ6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UC6
History
Create componentMar 16, 2022
Initial releaseFeb 15, 2023
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 12.01CN(C)C(=O)CCN(c1ccc(Br)cc1)C(=O)C1CCCN1C(=O)C(NC(=O)c1cc2cc(ccc2s1)C(F)(F)P(=O)(O)O)C(C)(C)C
CACTVS 3.385CN(C)C(=O)CCN(C(=O)[CH]1CCCN1C(=O)[CH](NC(=O)c2sc3ccc(cc3c2)C(F)(F)[P](O)(O)=O)C(C)(C)C)c4ccc(Br)cc4
OpenEye OEToolkits 2.0.7CC(C)(C)C(C(=O)N1CCCC1C(=O)N(CCC(=O)N(C)C)c2ccc(cc2)Br)NC(=O)c3cc4cc(ccc4s3)C(F)(F)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c2sc3ccc(cc3c2)C(F)(F)[P](O)(O)=O)C(C)(C)C)c4ccc(Br)cc4
OpenEye OEToolkits 2.0.7CC(C)(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)N(C)C)c2ccc(cc2)Br)NC(=O)c3cc4cc(ccc4s3)C(F)(F)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C32H38BrF2N4O7PS/c1-31(2,3)27(36-28(41)25-18-19-17-20(8-13-24(19)48-25)32(34,35)47(44,45)46)30(43)39-15-6-7-23(39)29(42)38(16-14-26(40)37(4)5)22-11-9-21(33)10-12-22/h8-13,17-18,23,27H,6-7,14-16H2,1-5H3,(H,36,41)(H2,44,45,46)/t23-,27+/m0/s1

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InChIKey

InChI 1.03QHZWEMYLRQTCHK-WNCULLNHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(4-bromophenyl)-N,N-dimethyl-beta-alaninamide
OpenEye OEToolkits 2.0.7[[2-[[(2~{S})-1-[(2~{S})-2-[(4-bromophenyl)-[3-(dimethylamino)-3-oxidanylidene-propyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-bis(fluoranyl)methyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-7uc6:
Stat5a Core in complex with Compound 12

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