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- ChemComp-J1T: 4-[4-[(1~{R})-1-(6-methoxy-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: J1T
NameName: 4-[4-[(1~{R})-1-(6-methoxy-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-yl-ethyl]phenyl]-~{N}-[4-[[(2~{R})-4-morpholin-4-yl-1-phenylsulfanyl-butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-benzamide

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Chemical information

Composition
Formula: C48H51F3N4O9S3 / Number of atoms: 118 / Formula weight: 981.13 / Formal charge: 0
Others

6qgj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J1T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QGJ
History
Create componentJan 11, 2019
Initial releaseJun 12, 2019
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

CACTVS 3.385COc1cc2OCOc2cc1[CH](CN3CCCC3)c4ccc(cc4)c5ccc(cc5)C(=O)N[S](=O)(=O)c6ccc(N[CH](CCN7CCOCC7)CSc8ccccc8)c(c6)[S](=O)(=O)C(F)(F)F
OpenEye OEToolkits 2.0.6COc1cc2c(cc1C(CN3CCCC3)c4ccc(cc4)c5ccc(cc5)C(=O)NS(=O)(=O)c6ccc(c(c6)S(=O)(=O)C(F)(F)F)NC(CCN7CCOCC7)CSc8ccccc8)OCO2

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SMILES CANONICAL

CACTVS 3.385COc1cc2OCOc2cc1[C@H](CN3CCCC3)c4ccc(cc4)c5ccc(cc5)C(=O)N[S](=O)(=O)c6ccc(N[C@H](CCN7CCOCC7)CSc8ccccc8)c(c6)[S](=O)(=O)C(F)(F)F
OpenEye OEToolkits 2.0.6COc1cc2c(cc1[C@H](CN3CCCC3)c4ccc(cc4)c5ccc(cc5)C(=O)NS(=O)(=O)c6ccc(c(c6)S(=O)(=O)C(F)(F)F)N[C@H](CCN7CCOCC7)CSc8ccccc8)OCO2

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InChI

InChI 1.03InChI=1S/C48H51F3N4O9S3/c1-61-43-29-45-44(63-32-64-45)28-40(43)41(30-55-20-5-6-21-55)35-13-9-33(10-14-35)34-11-15-36(16-12-34)47(56)53-67(59,60)39-17-18-42(46(27-39)66(57,58)48(49,50)51)52-37(19-22-54-23-25-62-26-24-54)31-65-38-7-3-2-4-8-38/h2-4,7-18,27-29,37,41,52H,5-6,19-26,30-32H2,1H3,(H,53,56)/t37-,41-/m1/s1

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InChIKey

InChI 1.03VYXUKAAOZUKPPQ-GXJHCLHJSA-N

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PDB entries

Showing all 1 items

PDB-6qgj:
Structure of human Bcl-2 in complex with fragment/ABT-263 hybrid

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