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- ChemComp-UZZ: 1-[(3~{S},6~{S},9~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,... -

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Basic information

EntryDatabase: PDB chemical components / ID: UZZ
NameName: 1-[(3~{S},6~{S},9~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-9-(phenylmethyl)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine

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Chemical information

Composition
Formula: C33H55N11O6 / Number of atoms: 105 / Formula weight: 701.86 / Formal charge: 0
Others

7o2m

Type: non-polymer / PDB classification: HETAIN / Three letter code: UZZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7O2M
History
Create componentMar 31, 2021
Initial releaseApr 6, 2022
External linksUniChem / ChemSpider / Brenda / 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](CCCCN)NC(=O)[CH](CNC(=O)CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N)Cc2ccccc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC2CNC(=O)CNC(=O)CNC(=O)C(CCCCNC(=O)C(NC(=O)C(NC2=O)CCCCN)CCCCN)NC(=N)N

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SMILES CANONICAL

CACTVS 3.385NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CNC(=O)CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N)Cc2ccccc2
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)CNC(=O)CNC1=O)Cc2ccccc2)CCCCN)CCCCN

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InChI

InChI 1.03InChI=1S/C33H55N11O6/c34-15-7-4-12-24-30(48)38-17-9-6-14-25(44-33(36)37)31(49)41-21-28(46)40-20-27(45)39-19-23(18-22-10-2-1-3-11-22)29(47)42-26(32(50)43-24)13-5-8-16-35/h1-3,10-11,23-26H,4-9,12-21,34-35H2,(H,38,48)(H,39,45)(H,40,46)(H,41,49)(H,42,47)(H,43,50)(H4,36,37,44)/t23-,24-,25+,26-/m0/s1

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InChIKey

InChI 1.03PQMSGIZCMOTKLV-SSUZURRFSA-N

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PDB entries

Showing all 1 items

PDB-7o2m:
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2289

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