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- ChemComp-IBW: 1-[(5R,8R,15S,18S)-15-[[3-(aminomethyl)phenyl]methyl]-18-(4-azany... -

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Basic information

EntryDatabase: PDB chemical components / ID: IBW
NameName: 1-[(5R,8R,15S,18S)-15-[[3-(aminomethyl)phenyl]methyl]-18-(4-azanylbutyl)-5-(cyclohexylmethyl)-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: C41H62N10O5 / Number of atoms: 118 / Formula weight: 774.995 / Formal charge: 0
Others

7zv4

Type: non-polymer / PDB classification: HETAIN / Three letter code: IBW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZV4
History
Create componentMay 13, 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)[CH](CC3CCCCC3)NC(=O)[CH](CCCCNC(=O)[CH](Cc4cccc(CN)c4)NC1=O)NC(N)=N)c2
OpenEye OEToolkits 2.0.7c1cc2cc(c1)CNC(=O)C(NC(=O)C(CCCCNC(=O)C(NC(=O)C(NC(=O)C2)CCCCN)Cc3cccc(c3)CN)NC(=N)N)CC4CCCCC4

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SMILES CANONICAL

CACTVS 3.385NCCCC[C@@H]1NC(=O)Cc2cccc(CNC(=O)[C@@H](CC3CCCCC3)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc4cccc(CN)c4)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)[C@H](NC1=O)CC3CCCCC3)CCCCN)Cc4cccc(c4)CN

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InChI

InChI 1.06InChI=1S/C41H62N10O5/c42-18-6-4-16-32-39(55)50-35(23-28-12-8-14-30(20-28)25-43)37(53)46-19-7-5-17-33(51-41(44)45)40(56)49-34(22-27-10-2-1-3-11-27)38(54)47-26-31-15-9-13-29(21-31)24-36(52)48-32/h8-9,12-15,20-21,27,32-35H,1-7,10-11,16-19,22-26,42-43H2,(H,46,53)(H,47,54)(H,48,52)(H,49,56)(H,50,55)(H4,44,45,51)/t32-,33+,34+,35-/m0/s1

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InChIKey

InChI 1.06DPTLNWDOXCDXJB-FLLNZLDLSA-N

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PDB entries

Showing all 1 items

PDB-7zv4:
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2195

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