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- ChemComp-J6R: (2S,4R)-5-(4-fluorophenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: J6R
NameName: (2S,4R)-5-(4-fluorophenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[5-methylhexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]amino]-1-oxidanyl-pentyl]-1,3-thiazol-4-yl] ...Name: (2S,4R)-5-(4-fluorophenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[5-methylhexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]amino]-1-oxidanyl-pentyl]-1,3-thiazol-4-yl]carbonylamino]pentanoic acid

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Chemical information

Composition
Formula: C42H66FN5O6S / Number of atoms: 121 / Formula weight: 788.067 / Formal charge: 0
Others

7en3

Type: non-polymer / PDB classification: HETAIN / Three letter code: J6R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7EN3
History
Create componentApr 16, 2021
Initial releaseApr 27, 2022
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

CACTVS 3.385CC[CH](C)[CH](NC(=O)[CH]1CCCCN1C)C(=O)N(CCCCC(C)C)[CH](C[CH](O)c2scc(n2)C(=O)N[CH](C[CH](C)C(O)=O)Cc3ccc(F)cc3)C(C)C
OpenEye OEToolkits 2.0.7CCC(C)C(C(=O)N(CCCCC(C)C)C(CC(c1nc(cs1)C(=O)NC(Cc2ccc(cc2)F)CC(C)C(=O)O)O)C(C)C)NC(=O)C3CCCCN3C

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SMILES CANONICAL

CACTVS 3.385CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(CCCCC(C)C)[C@H](C[C@@H](O)c2scc(n2)C(=O)N[C@H](C[C@H](C)C(O)=O)Cc3ccc(F)cc3)C(C)C
OpenEye OEToolkits 2.0.7CC[C@H](C)[C@@H](C(=O)N(CCCCC(C)C)[C@H](C[C@H](c1nc(cs1)C(=O)N[C@@H](Cc2ccc(cc2)F)C[C@H](C)C(=O)O)O)C(C)C)NC(=O)[C@H]3CCCCN3C

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InChI

InChI 1.03InChI=1S/C42H66FN5O6S/c1-9-28(6)37(46-39(51)34-15-11-12-20-47(34)8)41(52)48(21-13-10-14-26(2)3)35(27(4)5)24-36(49)40-45-33(25-55-40)38(50)44-32(22-29(7)42(53)54)23-30-16-18-31(43)19-17-30/h16-19,25-29,32,34-37,49H,9-15,20-24H2,1-8H3,(H,44,50)(H,46,51)(H,53,54)/t28-,29-,32+,34+,35+,36+,37-/m0/s1

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InChIKey

InChI 1.03XFQABYNPLHNBRH-KHUAJKBRSA-N

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PDB entries

Showing all 1 items

PDB-7en3:
Crystal structure of tubulin in complex with Tubulysin analogue TGL

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