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- ChemComp-2VC: N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2VC
NameName: N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(pyrimidin-2-ylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide

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Chemical information

Composition
Formula: C27H39N9O5S / Number of atoms: 81 / Formula weight: 601.721 / Formal charge: 0
Others

4pi4
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2VC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PI4
History
Create componentMay 9, 2014
Modify descriptorSep 5, 2014
Initial releaseNov 12, 2014
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01O=C(N1CCN(C)CC1)NC(C(=O)NC(/C=C/S(=O)(=O)c2ncccn2)CCc3ccccc3)CCCONC(=[N@H])N
CACTVS 3.385CN1CCN(CC1)C(=O)N[CH](CCCONC(N)=N)C(=O)N[CH](CCc2ccccc2)C=C[S](=O)(=O)c3ncccn3
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C(=O)NC(CCCONC(=N)N)C(=O)NC(CCc2ccccc2)C=CS(=O)(=O)c3ncccn3

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)C(=O)N[C@@H](CCCONC(N)=N)C(=O)N[C@@H](CCc2ccccc2)/C=C/[S](=O)(=O)c3ncccn3
OpenEye OEToolkits 1.9.2[H]/N=C(/N)\NOCCC[C@@H](C(=O)N[C@@H](CCc1ccccc1)/C=C/S(=O)(=O)c2ncccn2)NC(=O)N3CCN(CC3)C

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InChI

InChI 1.03InChI=1S/C27H39N9O5S/c1-35-15-17-36(18-16-35)27(38)33-23(9-5-19-41-34-25(28)29)24(37)32-22(11-10-21-7-3-2-4-8-21)12-20-42(39,40)26-30-13-6-14-31-26/h2-4,6-8,12-14,20,22-23H,5,9-11,15-19H2,1H3,(H,32,37)(H,33,38)(H4,28,29,34)/b20-12+/t22-,23-/m0/s1

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InChIKey

InChI 1.03FGWKPELIWHWYFZ-OBYRPWEKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(pyrimidin-2-ylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide
OpenEye OEToolkits 1.9.2N-[(2S)-5-carbamimidamidooxy-1-oxidanylidene-1-[[(E,3S)-5-phenyl-1-pyrimidin-2-ylsulfonyl-pent-1-en-3-yl]amino]pentan-2-yl]-4-methyl-piperazine-1-carboxamide

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PDB entries

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PDB-4xui:
Crystal structure analysis of cruzain bound to the no-covalent analog of WRR-483 (WRR-669)

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