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- ChemComp-N2A: N-[2-chloro-5-(1-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-be... -

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Basic information

EntryDatabase: PDB chemical components / ID: N2A
NameName: N-[2-chloro-5-(1-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-6-oxo-1,6-dihydropyrimidin-5-yl)benzyl]-4-fluorobenzamide

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Chemical information

Composition
Formula: C34H33Cl2FN6O3 / Number of atoms: 79 / Formula weight: 663.569 / Formal charge: 0
Others

3mpe
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N2A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MPE
History
Create componentApr 29, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01Fc1ccc(cc1)C(=O)NCc2c(Cl)ccc(c2)C3=CN=CN(C3=O)CCCN6CCC(N5c4cc(Cl)ccc4N(C5=O)C)CC6
CACTVS 3.370CN1C(=O)N(C2CCN(CCCN3C=NC=C(C3=O)c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)CC2)c6cc(Cl)ccc16
OpenEye OEToolkits 1.7.0CN1c2ccc(cc2N(C1=O)C3CCN(CC3)CCCN4C=NC=C(C4=O)c5ccc(c(c5)CNC(=O)c6ccc(cc6)F)Cl)Cl

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SMILES CANONICAL

CACTVS 3.370CN1C(=O)N(C2CCN(CCCN3C=NC=C(C3=O)c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)CC2)c6cc(Cl)ccc16
OpenEye OEToolkits 1.7.0CN1c2ccc(cc2N(C1=O)C3CCN(CC3)CCCN4C=NC=C(C4=O)c5ccc(c(c5)CNC(=O)c6ccc(cc6)F)Cl)Cl

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InChI

InChI 1.03InChI=1S/C34H33Cl2FN6O3/c1-40-30-10-6-25(35)18-31(30)43(34(40)46)27-11-15-41(16-12-27)13-2-14-42-21-38-20-28(33(42)45)23-5-9-29(36)24(17-23)19-39-32(44)22-3-7-26(37)8-4-22/h3-10,17-18,20-21,27H,2,11-16,19H2,1H3,(H,39,44)

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InChIKey

InChI 1.03UUSUCXDJVSXCBL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-chloro-5-(1-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-6-oxo-1,6-dihydropyrimidin-5-yl)benzyl]-4-fluorobenzamide
OpenEye OEToolkits 1.7.0N-[[2-chloro-5-[1-[3-[4-(6-chloro-3-methyl-2-oxo-benzimidazol-1-yl)piperidin-1-yl]propyl]-6-oxo-pyrimidin-5-yl]phenyl]methyl]-4-fluoro-benzamide

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PDB-5qby:
Crystal structure of human Cathepsin-S with bound ligand

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