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- ChemComp-JVC: 1-[(8R,15S,18S)-15-[[3-(aminomethyl)phenyl]methyl]-18-(4-azanylbu... -

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Basic information

EntryDatabase: PDB chemical components / ID: JVC
NameName: 1-[(8R,15S,18S)-15-[[3-(aminomethyl)phenyl]methyl]-18-(4-azanylbutyl)-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

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Chemical information

Composition
Formula: C34H50N10O5 / Number of atoms: 99 / Formula weight: 678.825 / Formal charge: 0
Others

7zpd

Type: non-polymer / PDB classification: HETAIN / Three letter code: JVC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZPD
History
Create componentMay 11, 2022
Modify descriptorAug 22, 2022
Initial releaseMar 22, 2023
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)Cc2cccc(CNC(=O)CNC(=O)[CH](CCCCNC(=O)[CH](Cc3cccc(CN)c3)NC1=O)NC(N)=N)c2
OpenEye OEToolkits 2.0.7c1cc2cc(c1)CNC(=O)CNC(=O)C(CCCCNC(=O)C(NC(=O)C(NC(=O)C2)CCCCN)Cc3cccc(c3)CN)NC(=N)N

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SMILES CANONICAL

CACTVS 3.385NCCCC[C@@H]1NC(=O)Cc2cccc(CNC(=O)CNC(=O)[C@@H](CCCCNC(=O)[C@H](Cc3cccc(CN)c3)NC1=O)NC(N)=N)c2
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)CNC1=O)CCCCN)Cc3cccc(c3)CN

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InChI

InChI 1.06InChI=1S/C34H50N10O5/c35-13-3-1-11-27-33(49)43-28(17-22-7-5-9-24(15-22)19-36)32(48)39-14-4-2-12-26(44-34(37)38)31(47)41-21-30(46)40-20-25-10-6-8-23(16-25)18-29(45)42-27/h5-10,15-16,26-28H,1-4,11-14,17-21,35-36H2,(H,39,48)(H,40,46)(H,41,47)(H,42,45)(H,43,49)(H4,37,38,44)/t26-,27+,28+/m1/s1

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InChIKey

InChI 1.06INGPJUUGYREBHI-PKTNWEFCSA-N

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PDB entries

Showing all 1 items

PDB-7zpd:
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2293

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