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- ChemComp-EBN: (S)-6-amino-N-((S)-6-amino-1-(((1r,4S)-4-guanidinocyclohexyl)meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: EBN
NameName: (S)-6-amino-N-((S)-6-amino-1-(((1r,4S)-4-guanidinocyclohexyl)methylamino)-1-oxohexan-2-yl)-2-(2-(3,4-dichlorophenyl)acetamido)hexanamide
Synonyms: 3,4-dichlorophenylacetyl-Lys-Lys-GCMA

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Chemical information

Composition
Formula: C28H46Cl2N8O3 / Number of atoms: 87 / Formula weight: 613.623 / Formal charge: 0
Others

05R

LYS

LYS

05T

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EBN / Ideal coordinates details: Corina / Subcomponent: 05R, LYS, LYS, 05T
History
Create componentOct 26, 2012
Modify nameJan 24, 2013
Initial releaseMar 27, 2013
Modify synonymsMar 13, 2021
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

ACDLabs 12.01Clc1ccc(cc1Cl)CC(=O)NC(C(=O)NC(C(=O)NCC2CCC(NC(=[N@H])N)CC2)CCCCN)CCCCN
CACTVS 3.370NCCCC[CH](NC(=O)[CH](CCCCN)NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)NC[CH]2CC[CH](CC2)NC(N)=N
OpenEye OEToolkits 1.7.6c1cc(c(cc1CC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCC2CCC(CC2)NC(=N)N)Cl)Cl

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SMILES CANONICAL

CACTVS 3.370NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)NC[C@H]2CC[C@@H](CC2)NC(N)=N
OpenEye OEToolkits 1.7.6[H]/N=C(\N)/NC1CCC(CC1)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc2ccc(c(c2)Cl)Cl

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InChI

InChI 1.03InChI=1S/C28H46Cl2N8O3/c29-21-12-9-19(15-22(21)30)16-25(39)37-24(6-2-4-14-32)27(41)38-23(5-1-3-13-31)26(40)35-17-18-7-10-20(11-8-18)36-28(33)34/h9,12,15,18,20,23-24H,1-8,10-11,13-14,16-17,31-32H2,(H,35,40)(H,37,39)(H,38,41)(H4,33,34,36)/t18-,20-,23-,24-/m0/s1

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InChIKey

InChI 1.03OWKCLMWSCHVRNJ-BTDFZRAWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-[(3,4-dichlorophenyl)acetyl]-L-lysyl-N-[(trans-4-carbamimidamidocyclohexyl)methyl]-L-lysinamide
OpenEye OEToolkits 1.7.6(2S)-6-azanyl-N-[(2S)-6-azanyl-1-[(4-carbamimidamidocyclohexyl)methylamino]-1-oxidanylidene-hexan-2-yl]-2-[2-(3,4-dichlorophenyl)ethanoylamino]hexanamide

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PDB entries

Showing all 1 items

PDB-2yol:
West Nile Virus NS2B-NS3 protease in complex with 3,4- dichlorophenylacetyl-Lys-Lys-GCMA

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