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- ChemComp-4MC: (Z)-N-(5-GUANIDINO-1-OXO-1-(5-PHENYL-1-(PHENYLSULFONYL)PENT-1-EN-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4MC
NameName: (Z)-N-(5-guanidino-1-oxo-1-(5-phenyl-1-(phenylsulfonyl)pent-1-en-3-ylamino)pentan-2-yl)-4-methylpiperazine-1-carboxamid
Synonyms: 4-METHYL-PIPERAZINE-1-CARBOXYLIC ACID [1-(3-BENZENESULFONYL-1-PHENETHYLALLYLCARBAMOYL)-4-GUANIDINO-BUTYL]-AMIDE

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Chemical information

Composition
Formula: C29H41N7O4S / Number of atoms: 82 / Formula weight: 583.745 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAD / Three letter code: 4MC / Ideal coordinates details: OpenEye OEToolkits
History
Create componentMar 21, 2007
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04O=C(N1CCN(C)CC1)NC(C(=O)NC(/C=C/S(=O)(=O)c2ccccc2)CCc3ccccc3)CCCNC(=[N@H])N
CACTVS 3.341CN1CCN(CC1)C(=O)N[CH](CCCNC(N)=N)C(=O)N[CH](CCc2ccccc2)C=C[S](=O)(=O)c3ccccc3
OpenEye OEToolkits 1.5.0[H]N=C(N)NCCCC(C(=O)NC(CCc1ccccc1)C=CS(=O)(=O)c2ccccc2)NC(=O)N3CCN(CC3)C

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SMILES CANONICAL

CACTVS 3.341CN1CCN(CC1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCc2ccccc2)/C=C/[S](=O)(=O)c3ccccc3
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/NCCC[C@@H](C(=O)N[C@@H](CCc1ccccc1)C=CS(=O)(=O)c2ccccc2)NC(=O)N3CCN(CC3)C

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InChI

InChI 1.03InChI=1S/C29H41N7O4S/c1-35-18-20-36(21-19-35)29(38)34-26(13-8-17-32-28(30)31)27(37)33-24(15-14-23-9-4-2-5-10-23)16-22-41(39,40)25-11-6-3-7-12-25/h2-7,9-12,16,22,24,26H,8,13-15,17-21H2,1H3,(H,33,37)(H,34,38)(H4,30,31,32)/b22-16+/t24-,26-/m0/s1

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InChIKey

InChI 1.03QLVPCZICLZOVOF-GQCXWPLSSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~2~-[(4-methylpiperazin-1-yl)carbonyl]-N-[(1S,2E)-1-(2-phenylethyl)-3-(phenylsulfonyl)prop-2-en-1-yl]-L-argininamide
OpenEye OEToolkits 1.5.0N-[(2S)-5-carbamimidamido-1-oxo-1-[[(3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl]amino]pentan-2-yl]-4-methyl-piperazine-1-carboxamide

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PDB-3lxs:
Crystal structure analysis of cruzain bound to vinyl sulfone derived inhibitor (WRR483)

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