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- ChemComp-DUU: 1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: DUU
NameName: 1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(26),24,27-trien-10-yl]guanidine

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Chemical information

Composition
Formula: C32H54N10O5 / Number of atoms: 101 / Formula weight: 658.835 / Formal charge: 0
Others

6kk3

Type: NON-POLYMER / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KK3
History
Create componentSep 3, 2019
Other modificationSep 17, 2019
Initial releaseJun 17, 2020
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 3.385NCCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)Cc2ccc(CNC(=O)CCCNC(=O)[CH](CCCCNC1=O)NC(N)=N)cc2
OpenEye OEToolkits 2.0.7c1cc2ccc1CC(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)NCCCC(=O)NC2)NC(=N)N)CCCCN)CCCCN

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SMILES CANONICAL

CACTVS 3.385NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)Cc2ccc(CNC(=O)CCCNC(=O)[C@@H](CCCCNC1=O)NC(N)=N)cc2
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2ccc(cc2)CNC(=O)CCCNC1=O)CCCCN)CCCCN

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InChI

InChI 1.03InChI=1S/C32H54N10O5/c33-16-4-1-8-24-29(45)37-18-6-3-10-25(42-32(35)36)30(46)38-19-7-11-27(43)39-21-23-14-12-22(13-15-23)20-28(44)40-26(31(47)41-24)9-2-5-17-34/h12-15,24-26H,1-11,16-21,33-34H2,(H,37,45)(H,38,46)(H,39,43)(H,40,44)(H,41,47)(H4,35,36,42)/t24-,25+,26-/m0/s1

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InChIKey

InChI 1.03NYYOECQKOMJJPT-NXCFDTQHSA-N

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PDB entries

Showing all 1 items

PDB-6kk3:
Crystal structure of Zika NS2B-NS3 protease with compound 4

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