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- ChemComp-N2D: 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: N2D
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-dihydropyridazin-3-yl)benzyl]benzamide

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Chemical information

Composition
Formula: C34H34Cl2N6O3 / Number of atoms: 79 / Formula weight: 645.578 / Formal charge: 0
Others

3mpf
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N2D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MPF
History
Create componentApr 29, 2010
Modify aromatic flagJun 4, 2011
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 12.01Clc1ccc2c(c1)N(C(=O)N2C)C6CCN(CCCN3N=C(C=CC3=O)c4ccc(Cl)c(c4)CNC(=O)c5ccccc5)CC6
CACTVS 3.370CN1C(=O)N(C2CCN(CCCN3N=C(C=CC3=O)c4ccc(Cl)c(CNC(=O)c5ccccc5)c4)CC2)c6cc(Cl)ccc16
OpenEye OEToolkits 1.7.0CN1c2ccc(cc2N(C1=O)C3CCN(CC3)CCCN4C(=O)C=CC(=N4)c5ccc(c(c5)CNC(=O)c6ccccc6)Cl)Cl

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SMILES CANONICAL

CACTVS 3.370CN1C(=O)N(C2CCN(CCCN3N=C(C=CC3=O)c4ccc(Cl)c(CNC(=O)c5ccccc5)c4)CC2)c6cc(Cl)ccc16
OpenEye OEToolkits 1.7.0CN1c2ccc(cc2N(C1=O)C3CCN(CC3)CCCN4C(=O)C=CC(=N4)c5ccc(c(c5)CNC(=O)c6ccccc6)Cl)Cl

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InChI

InChI 1.03InChI=1S/C34H34Cl2N6O3/c1-39-30-12-9-26(35)21-31(30)42(34(39)45)27-14-18-40(19-15-27)16-5-17-41-32(43)13-11-29(38-41)24-8-10-28(36)25(20-24)22-37-33(44)23-6-3-2-4-7-23/h2-4,6-13,20-21,27H,5,14-19,22H2,1H3,(H,37,44)

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InChIKey

InChI 1.03ZJXORVFCSQEKCZ-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-dihydropyridazin-3-yl)benzyl]benzamide
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-pyridazin-3-yl]phenyl]methyl]benzamide

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

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