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- ChemComp-JN9: 1-[(5R,8R,15S,18S)-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(1H... -

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Basic information

EntryDatabase: PDB chemical components / ID: JN9
NameName: 1-[(5R,8R,15S,18S)-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(1H-indol-3-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
Synonyms: (2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA

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Chemical information

Composition
Formula: C42H60N10O5 / Number of atoms: 117 / Formula weight: 784.99 / Formal charge: 0
Others

7zum

Type: non-polymer / PDB classification: HETAIN / Three letter code: JN9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZUM
History
Create componentMay 16, 2022
Modify descriptorAug 22, 2022
Initial releaseMar 22, 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 3.385NCCCC[CH]1NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)Cc4cccc(CNC(=O)[CH](CC5CCCCC5)NC(=O)[CH](CCCCNC1=O)NC(N)=N)c4
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CC3C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)NCc4cccc(c4)CC(=O)N3)CC5CCCCC5)NC(=N)N)CCCCN

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SMILES CANONICAL

CACTVS 3.385NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)Cc4cccc(CNC(=O)[C@@H](CC5CCCCC5)NC(=O)[C@@H](CCCCNC1=O)NC(N)=N)c4
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2cccc(c2)CNC(=O)[C@H](NC1=O)CC3CCCCC3)Cc4c[nH]c5c4cccc5)CCCCN

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InChI

InChI 1.06InChI=1S/C42H60N10O5/c43-19-8-6-17-33-38(54)46-20-9-7-18-34(52-42(44)45)40(56)51-35(22-27-11-2-1-3-12-27)39(55)48-25-29-14-10-13-28(21-29)23-37(53)49-36(41(57)50-33)24-30-26-47-32-16-5-4-15-31(30)32/h4-5,10,13-16,21,26-27,33-36,47H,1-3,6-9,11-12,17-20,22-25,43H2,(H,46,54)(H,48,55)(H,49,53)(H,50,57)(H,51,56)(H4,44,45,52)/t33-,34+,35+,36-/m0/s1

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InChIKey

InChI 1.06FYPRNDPBQZMJGG-NZKHRDNMSA-N

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PDB entries

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PDB-7zum:
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2130

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