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- ChemComp-D5Q: 4-(2,5-Dimethoxyphenyl)-N-(4-(5-(4-fluorphenyl)-2-(methylthio)-1H... -

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Basic information

EntryDatabase: PDB chemical components / ID: D5Q
NameName: 4-(2,5-Dimethoxyphenyl)-N-(4-(5-(4-fluorphenyl)-2-(methylthio)-1H-imidazol-4-yl)-pyridin-2-yl)-1-methyl-1H-pyrrole-2-carboxamide

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Chemical information

Composition
Formula: C29H26FN5O3S / Number of atoms: 65 / Formula weight: 543.612 / Formal charge: 0
Others

5mqv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D5Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MQV
History
Create componentDec 21, 2016
Initial releaseApr 2, 2017
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1ccc(OC)c(c1)c2cn(C)c(c2)C(=O)Nc3cc(ccn3)c4[nH]c(SC)nc4c5ccc(F)cc5
OpenEye OEToolkits 2.0.6Cn1cc(cc1C(=O)Nc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc4)F)c5cc(ccc5OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(OC)c(c1)c2cn(C)c(c2)C(=O)Nc3cc(ccn3)c4[nH]c(SC)nc4c5ccc(F)cc5
OpenEye OEToolkits 2.0.6Cn1cc(cc1C(=O)Nc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc4)F)c5cc(ccc5OC)OC

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InChI

InChI 1.03InChI=1S/C29H26FN5O3S/c1-35-16-19(22-15-21(37-2)9-10-24(22)38-3)13-23(35)28(36)32-25-14-18(11-12-31-25)27-26(33-29(34-27)39-4)17-5-7-20(30)8-6-17/h5-16H,1-4H3,(H,33,34)(H,31,32,36)

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InChIKey

InChI 1.03SQTWIUXTIUIKOJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-yl]-1-methyl-pyrrole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5mqv:
Crystal structure of human Casein Kinase I delta in complex with 4-(2,5-Dimethoxyphenyl)-N-(4-(5-(4-fluorphenyl)-2-(methylthio)-1H-imidazol-4-yl)-pyridin-2-yl)-1-methyl-1H-pyrrole-2-carboxamide

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