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- ChemComp-52E: 4-{[(2-chloro-3-fluorobenzyl)carbamoyl](methyl)amino}-3,4-dideoxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 52E
NameName: 4-{[(2-chloro-3-fluorobenzyl)carbamoyl](methyl)amino}-3,4-dideoxy-5-O-(isoquinolin-3-ylcarbamoyl)-D-erythro-pentitol

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Chemical information

Composition
Formula: C24H26ClFN4O5 / Number of atoms: 61 / Formula weight: 504.938 / Formal charge: 0
Others

5ck8
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 52E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CK8
History
Create componentJul 15, 2015
Initial releaseNov 16, 2016
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01N(C(N(C(CC(CO)O)COC(Nc1ncc2c(c1)cccc2)=O)C)=O)Cc3c(c(ccc3)F)Cl
CACTVS 3.385CN([CH](COC(=O)Nc1cc2ccccc2cn1)C[CH](O)CO)C(=O)NCc3cccc(F)c3Cl
OpenEye OEToolkits 1.9.2CN(C(CC(CO)O)COC(=O)Nc1cc2ccccc2cn1)C(=O)NCc3cccc(c3Cl)F

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SMILES CANONICAL

CACTVS 3.385CN([C@H](COC(=O)Nc1cc2ccccc2cn1)C[C@@H](O)CO)C(=O)NCc3cccc(F)c3Cl
OpenEye OEToolkits 1.9.2CN([C@@H](C[C@H](CO)O)COC(=O)Nc1cc2ccccc2cn1)C(=O)NCc3cccc(c3Cl)F

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InChI

InChI 1.03InChI=1S/C24H26ClFN4O5/c1-30(23(33)28-12-17-7-4-8-20(26)22(17)25)18(10-19(32)13-31)14-35-24(34)29-21-9-15-5-2-3-6-16(15)11-27-21/h2-9,11,18-19,31-32H,10,12-14H2,1H3,(H,28,33)(H,27,29,34)/t18-,19+/m0/s1

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InChIKey

InChI 1.03HLEXQOJKMXKUKE-RBUKOAKNSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(2-chloro-3-fluorobenzyl)carbamoyl](methyl)amino}-3,4-dideoxy-5-O-(isoquinolin-3-ylcarbamoyl)-D-erythro-pentitol
OpenEye OEToolkits 1.9.2[(2S,4R)-2-[(2-chloranyl-3-fluoranyl-phenyl)methylcarbamoyl-methyl-amino]-4,5-bis(oxidanyl)pentyl] N-isoquinolin-3-ylcarbamate

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PDB entries

Showing all 2 items

PDB-5m05:
Chicken smooth muscle myosin motor domain co-crystallized with the specific CK-571 inhibitor, MgADP form

PDB-5t45:
Chicken smooth muscle myosin motor domain co-crystallized with the specific CK-571 inhibitor, MgADP.BeFx form

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