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- ChemComp-CQP: (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)I... -

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Basic information

EntryDatabase: PDB chemical components / ID: CQP
NameName: (4R,2S)-5'-(4-(4-chlorobenzyloxy)pyrrolidin-2-ylmethanesulfonyl)isoquinoline

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Chemical information

Composition
Formula: C21H22ClN3O3S / Number of atoms: 51 / Formula weight: 431.936 / Formal charge: 0
Others

2c1b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CQP / Model coordinates PDB-ID: 2C1B
History
Create componentSep 12, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / DrugBank / 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 10.04O=S(=O)(c2c1ccncc1ccc2)NCC4NCC(OCc3ccc(Cl)cc3)C4
CACTVS 3.341Clc1ccc(CO[CH]2CN[CH](CN[S](=O)(=O)c3cccc4cnccc34)C2)cc1
OpenEye OEToolkits 1.5.0c1cc2cnccc2c(c1)S(=O)(=O)NCC3CC(CN3)OCc4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.341Clc1ccc(CO[C@H]2CN[C@H](CN[S](=O)(=O)c3cccc4cnccc34)C2)cc1
OpenEye OEToolkits 1.5.0c1cc2cnccc2c(c1)S(=O)(=O)NC[C@@H]3C[C@H](CN3)OCc4ccc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C21H22ClN3O3S/c22-17-6-4-15(5-7-17)14-28-19-10-18(24-13-19)12-25-29(26,27)21-3-1-2-16-11-23-9-8-20(16)21/h1-9,11,18-19,24-25H,10,12-14H2/t18-,19+/m0/s1

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InChIKey

InChI 1.03RLNNFNGBXLTQOB-RBUKOAKNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-({(2S,4R)-4-[(4-chlorobenzyl)oxy]pyrrolidin-2-yl}methyl)isoquinoline-5-sulfonamide
OpenEye OEToolkits 1.5.0N-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide

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PDB entries

Showing all 1 items

PDB-2c1b:
Structure of cAMP-dependent protein kinase complexed with (4R,2S)-5'-(4-(4-Chlorobenzyloxy)pyrrolidin-2-ylmethanesulfonyl)isoquinoline

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