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- ChemComp-IUN: LCL-161 -

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Basic information

EntryDatabase: PDB chemical components / ID: IUN
NameName: lcl-161
Synonyms: N-[(1S)-1-cyclohexyl-2-{(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl}-2-oxoethyl]-N~2~-methyl-L-alaninamide

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Chemical information

Composition
Formula: C26H33FN4O3S / Number of atoms: 68 / Formula weight: 500.629 / Formal charge: 0
Others

7trm

Type: non-polymer / PDB classification: HETAIN / Three letter code: IUN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TRM
History
Create componentJan 31, 2022
Initial releaseAug 2, 2023
Modify nameSep 13, 2023
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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

ACDLabs 12.01CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CCCC1c1nc(cs1)C(=O)c1ccc(F)cc1
CACTVS 3.385CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2CCC[CH]2c3scc(n3)C(=O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7CC(C(=O)NC(C1CCCCC1)C(=O)N2CCCC2c3nc(cs3)C(=O)c4ccc(cc4)F)NC

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SMILES CANONICAL

CACTVS 3.385CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3scc(n3)C(=O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3nc(cs3)C(=O)c4ccc(cc4)F)NC

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InChI

InChI 1.03InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1

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InChIKey

InChI 1.03UFPFGVNKHCLJJO-SSKFGXFMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1S)-1-cyclohexyl-2-{(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl}-2-oxoethyl]-N~2~-methyl-L-alaninamide
OpenEye OEToolkits 2.0.7(2~{S})-~{N}-[(1~{S})-1-cyclohexyl-2-[(2~{S})-2-[4-(4-fluorophenyl)carbonyl-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-2-(methylamino)propanamide

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PDB entries

Showing all 1 items

PDB-7trm:
Crystal structure of human BIRC2 BIR3 domain in complex with inhibitor LCL-161

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