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- ChemComp-8VF: (4R)-3-[(2S,3S)-3-[2-[4-[2-azanylethyl(ethyl)amino]-2,6-dimethyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8VF
NameName: (4R)-3-[(2S,3S)-3-[2-[4-[2-azanylethyl(ethyl)amino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide

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Chemical information

Composition
Formula: C39H51N5O6S / Number of atoms: 102 / Formula weight: 717.917 / Formal charge: 0
Others

5yie

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8VF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YIE
History
Create componentOct 4, 2017
Initial releaseJul 11, 2018
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / 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

CACTVS 3.385CCN(CCN)c1cc(C)c(OCC(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C(=O)N[CH]4[CH](O)Cc5ccccc45)c(C)c1
OpenEye OEToolkits 2.0.6CCN(CCN)c1cc(c(c(c1)C)OCC(=O)NC(Cc2ccccc2)C(C(=O)N3CSC(C3C(=O)NC4c5ccccc5CC4O)(C)C)O)C

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SMILES CANONICAL

CACTVS 3.385CCN(CCN)c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5ccccc45)c(C)c1
OpenEye OEToolkits 2.0.6CCN(CCN)c1cc(c(c(c1)C)OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](C(=O)N3CSC([C@H]3C(=O)N[C@H]4c5ccccc5C[C@H]4O)(C)C)O)C

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InChI

InChI 1.03InChI=1S/C39H51N5O6S/c1-6-43(17-16-40)28-18-24(2)35(25(3)19-28)50-22-32(46)41-30(20-26-12-8-7-9-13-26)34(47)38(49)44-23-51-39(4,5)36(44)37(48)42-33-29-15-11-10-14-27(29)21-31(33)45/h7-15,18-19,30-31,33-34,36,45,47H,6,16-17,20-23,40H2,1-5H3,(H,41,46)(H,42,48)/t30-,31+,33-,34-,36+/m0/s1

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InChIKey

InChI 1.03QVEVEYWLPLMZQY-SQKWSBCUSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(4~{R})-3-[(2~{S},3~{S})-3-[2-[4-[2-azanylethyl(ethyl)amino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-~{N}-[(1~{S},2~{R})-2-oxidanyl-2,3-dihydro-1~{H}-inden-1-yl]-1,3-thiazolidine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5yie:
Crystal Structure of KNI-10742 bound Plasmepsin II (PMII) from Plasmodium falciparum

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