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- ChemComp-599: 2-[3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-(3-morpholin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 599
NameName: 2-[3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-(3-morpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethanol

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Chemical information

Composition
Formula: C29H30Cl2N4O3 / Number of atoms: 68 / Formula weight: 553.479 / Formal charge: 0
Others

3iej

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 599 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IEJ
History
Create componentJul 23, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / 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 11.02Clc5ccc(C#Cc1c(Cl)ccc(c1)c2nn(c3c2CN(C(=O)CO)CC3)CCCN4CCOCC4)cc5
CACTVS 3.352OCC(=O)N1CCc2n(CCCN3CCOCC3)nc(c4ccc(Cl)c(c4)C#Cc5ccc(Cl)cc5)c2C1
OpenEye OEToolkits 1.7.0c1cc(ccc1C#Cc2cc(ccc2Cl)c3c4c(n(n3)CCCN5CCOCC5)CCN(C4)C(=O)CO)Cl

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SMILES CANONICAL

CACTVS 3.352OCC(=O)N1CCc2n(CCCN3CCOCC3)nc(c4ccc(Cl)c(c4)C#Cc5ccc(Cl)cc5)c2C1
OpenEye OEToolkits 1.7.0c1cc(ccc1C#Cc2cc(ccc2Cl)c3c4c(n(n3)CCCN5CCOCC5)CCN(C4)C(=O)CO)Cl

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InChI

InChI 1.03InChI=1S/C29H30Cl2N4O3/c30-24-7-3-21(4-8-24)2-5-22-18-23(6-9-26(22)31)29-25-19-34(28(37)20-36)13-10-27(25)35(32-29)12-1-11-33-14-16-38-17-15-33/h3-4,6-9,18,36H,1,10-17,19-20H2

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InChIKey

InChI 1.03IWTCFPKHJADUJG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.021-(3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-hydroxyethanone
OpenEye OEToolkits 1.6.11-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxy-ethanone

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PDB entries

Showing all 1 items

PDB-3iej:
Pyrazole-based Cathepsin S Inhibitors with Arylalkynes as P1 Binding Elements

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