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- ChemComp-EQG: benzyl [(6S,7S,10S,13S,18Z)-18-amino-10-cyclohexyl-6-hydroxy-18-i... -

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Basic information

EntryDatabase: PDB chemical components / ID: EQG
NameName: benzyl [(6S,7S,10S,13S,18Z)-18-amino-10-cyclohexyl-6-hydroxy-18-imino-7-(2-methylpropyl)-4,9,12-trioxo-1-phenyl-16-oxa-3,8,11,17-tetraazaoctadecan-13-yl]carbamate

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BIRD information

TypePeptide-like / Transition state mimetic
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C37H55N7O7 / Number of atoms: 106 / Formula weight: 709.875 / Formal charge: 0
Others

7NX

GGB

CHG

STA

PEA

Type: NON-POLYMER / PDB classification: HETAIN / Ideal coordinates details: Corina / Subcomponent: 7NX, GGB, CHG, STA, PEA
History
Create componentJan 26, 2018
Initial releaseJun 13, 2018
External linksUniChem / ChemSpider / ChEMBL / 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

ACDLabs 12.01C(NC(CCON/C(N)=N)C(NC(C(NC(C(O)CC(NCCc1ccccc1)=O)CC(C)C)=O)C2CCCCC2)=O)(OCc3ccccc3)=O
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](CCONC(N)=N)NC(=O)OCc1ccccc1)C2CCCCC2)[CH](O)CC(=O)NCCc3ccccc3
OpenEye OEToolkits 2.0.6CC(C)CC(C(CC(=O)NCCc1ccccc1)O)NC(=O)C(C2CCCCC2)NC(=O)C(CCONC(=N)N)NC(=O)OCc3ccccc3

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCONC(N)=N)NC(=O)OCc1ccccc1)C2CCCCC2)[C@@H](O)CC(=O)NCCc3ccccc3
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\NOCC[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)NCCc2ccccc2)O)NC(=O)OCc3ccccc3

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InChI

InChI 1.03InChI=1S/C37H55N7O7/c1-25(2)22-30(31(45)23-32(46)40-20-18-26-12-6-3-7-13-26)41-35(48)33(28-16-10-5-11-17-28)43-34(47)29(19-21-51-44-36(38)39)42-37(49)50-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,25,28-31,33,45H,5,10-11,16-24H2,1-2H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)(H4,38,39,44)/t29-,30-,31-,33-/m0/s1

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InChIKey

InChI 1.03QUXHBSKCTRDCOH-QUUJSONZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01benzyl [(6S,7S,10S,13S,18Z)-18-amino-10-cyclohexyl-6-hydroxy-18-imino-7-(2-methylpropyl)-4,9,12-trioxo-1-phenyl-16-oxa-3,8,11,17-tetraazaoctadecan-13-yl]carbamate
OpenEye OEToolkits 2.0.6(phenylmethyl) ~{N}-[(2~{S})-4-carbamimidamidooxy-1-[[(1~{S})-1-cyclohexyl-2-[[(3~{S},4~{S})-6-methyl-3-oxidanyl-1-oxidanylidene-1-(2-phenylethylamino)heptan-4-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-butan-2-yl]carbamate

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PDB-6c4g:
Plasmepsin V from Plasmodium vivax bound to a transition state mimetic (WEHI-601)

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