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- ChemComp-WLK: [(3R)-3-{[(4M)-4-(4-cyclopropyl-2-phenyl-1H-imidazol-1-yl)pyrimid... -

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Basic information

EntryDatabase: PDB chemical components / ID: WLK
NameName: [(3R)-3-{[(4M)-4-(4-cyclopropyl-2-phenyl-1H-imidazol-1-yl)pyrimidin-2-yl]amino}pyrrolidin-1-yl](1,3-thiazol-2-yl)methanone

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Chemical information

Composition
Formula: C24H23N7OS / Number of atoms: 56 / Formula weight: 457.551 / Formal charge: 0
Others

8em8

Type: non-polymer / PDB classification: HETAIN / Three letter code: WLK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8EM8
History
Create componentSep 28, 2022
Initial releaseNov 2, 2022
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01O=C(N1CC(Nc2nc(ccn2)n2cc(nc2c2ccccc2)C2CC2)CC1)c1nccs1
CACTVS 3.385O=C(N1CC[CH](C1)Nc2nccc(n2)n3cc(nc3c4ccccc4)C5CC5)c6sccn6
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nc(cn2c3ccnc(n3)NC4CCN(C4)C(=O)c5nccs5)C6CC6

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SMILES CANONICAL

CACTVS 3.385O=C(N1CC[C@H](C1)Nc2nccc(n2)n3cc(nc3c4ccccc4)C5CC5)c6sccn6
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nc(cn2c3ccnc(n3)N[C@@H]4CCN(C4)C(=O)c5nccs5)C6CC6

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InChI

InChI 1.06InChI=1S/C24H23N7OS/c32-23(22-25-11-13-33-22)30-12-9-18(14-30)27-24-26-10-8-20(29-24)31-15-19(16-6-7-16)28-21(31)17-4-2-1-3-5-17/h1-5,8,10-11,13,15-16,18H,6-7,9,12,14H2,(H,26,27,29)/t18-/m1/s1

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InChIKey

InChI 1.06WMOACOPVFVMARL-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(3R)-3-{[(4M)-4-(4-cyclopropyl-2-phenyl-1H-imidazol-1-yl)pyrimidin-2-yl]amino}pyrrolidin-1-yl](1,3-thiazol-2-yl)methanone
OpenEye OEToolkits 2.0.7[(3~{R})-3-[[4-(4-cyclopropyl-2-phenyl-imidazol-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone

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PDB entries

Showing all 1 items

PDB-8em8:
Co-crystal structure of the cGMP-dependent protein kinase PKG from Plasmodium falciparum in complex with RY-1-165

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