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- ChemComp-92Q: ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[[(3~{S})-pyrrolidin-3-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 92Q
NameName: ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[[(3~{S})-pyrrolidin-3-yl]carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide

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Chemical information

Composition
Formula: C22H22ClN5O2S / Number of atoms: 53 / Formula weight: 455.96 / Formal charge: 0
Others

5nk3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 92Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NK3
History
Create componentApr 10, 2017
Initial releaseJun 7, 2017
External linksUniChem / ChemSpider / 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

CACTVS 3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[CH]4CCNC4)nc2
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CCNC4)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[C@H]4CCNC4)nc2
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)N[C@H]4CCNC4)Cl

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InChI

InChI 1.03InChI=1S/C22H22ClN5O2S/c1-13-4-2-7-17(23)19(13)28-21(30)18-12-25-22(31-18)27-15-6-3-5-14(10-15)20(29)26-16-8-9-24-11-16/h2-7,10,12,16,24H,8-9,11H2,1H3,(H,25,27)(H,26,29)(H,28,30)/t16-/m0/s1

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InChIKey

InChI 1.03NFJBJEVYNAEEOP-INIZCTEOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[[(3~{S})-pyrrolidin-3-yl]carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-5nk3:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 1l

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