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- ChemComp-D1R: NALPHA-[(4-METHYLPIPERAZIN-1-YL)CARBONYL]-N-{(1S)-3-PHENYL-1-[2-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: D1R
NameName: nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-{(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-L-phenylalaninamide

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Chemical information

Composition
Formula: C32H40N4O4S / Number of atoms: 81 / Formula weight: 576.749 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: D1R / Ideal coordinates details: OpenEye OEToolkits
History
Create componentApr 19, 2007
Modify descriptorJun 4, 2011
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 10.04O=C(N1CCN(C)CC1)NC(C(=O)NC(CCS(=O)(=O)c2ccccc2)CCc3ccccc3)Cc4ccccc4
CACTVS 3.341CN1CCN(CC1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCc3ccccc3)CC[S](=O)(=O)c4ccccc4
OpenEye OEToolkits 1.5.0CN1CCN(CC1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCc3ccccc3)CCS(=O)(=O)c4ccccc4

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SMILES CANONICAL

CACTVS 3.341CN1CCN(CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3ccccc3)CC[S](=O)(=O)c4ccccc4
OpenEye OEToolkits 1.5.0CN1CCN(CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3ccccc3)CCS(=O)(=O)c4ccccc4

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InChI

InChI 1.03InChI=1S/C32H40N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,28,30H,17-25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1

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InChIKey

InChI 1.03VZSXPUDQSLKVIR-JDXGNMNLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-{(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-L-phenylalaninamide
OpenEye OEToolkits 1.5.04-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]piperazine-1-carboxamide

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PDB entries

Showing all 3 items

PDB-2oz2:
Crystal structure analysis of cruzain bound to vinyl sulfone derived inhibitor (K11777)

PDB-2p7u:
The crystal structure of rhodesain, the major cysteine protease of T. brucei rhodesiense, bound to inhibitor K777

PDB-8qkb:
Crystal structure of human cathepsin L in complex with the vinyl sulfone inhibitor K777

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