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- ChemComp-Y5Q: (2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[4-[(1~{S})-1-[(1~{S},5~{S},6... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y5Q
NameName: (2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[4-[(1~{S})-1-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]ethyl]-1,2,3-triazol-1- ...Name: (2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[4-[(1~{S})-1-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]ethyl]-1,2,3-triazol-1-yl]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C48H61Cl2N9O9S2 / Number of atoms: 131 / Formula weight: 1043.089 / Formal charge: 0
Others

8pdf

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y5Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8PDF
History
Create componentJun 12, 2023
Initial releaseNov 15, 2023
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 3.385C[CH](N1C[CH](C=C)[CH]2CCC[CH](N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)C1=O)c4cn(CCOCCOCC(=O)N[CH](C(=O)N5C[CH](O)C[CH]5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C)nn4
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)COCCOCCn4cc(nn4)C(C)N5CC(C6CCCC(C5=O)N6S(=O)(=O)c7cc(cc(c7)Cl)Cl)C=C)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](N1C[C@H](C=C)[C@H]2CCC[C@H](N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)C1=O)c4cn(CCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C)nn4
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCn4cc(nn4)[C@H](C)N5C[C@@H]([C@H]6CCC[C@@H](C5=O)N6S(=O)(=O)c7cc(cc(c7)Cl)Cl)C=C)O

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InChI

InChI 1.06InChI=1S/C48H61Cl2N9O9S2/c1-7-32-24-57(46(63)40-10-8-9-39(32)59(40)70(65,66)37-20-34(49)19-35(50)21-37)30(3)38-26-56(55-54-38)15-16-67-17-18-68-27-42(61)53-44(48(4,5)6)47(64)58-25-36(60)22-41(58)45(62)51-23-31-11-13-33(14-12-31)43-29(2)52-28-69-43/h7,11-14,19-21,26,28,30,32,36,39-41,44,60H,1,8-10,15-18,22-25,27H2,2-6H3,(H,51,62)(H,53,61)/t30-,32-,36+,39+,40-,41-,44+/m0/s1

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InChIKey

InChI 1.06MFMLZZDFONRVIU-SNTVEAOZSA-N

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PDB-8pdf:
FKBP12 in complex with PROTAC 6a2

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