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- ChemComp-91K: 2-[(3~{R})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 91K
NameName: 2-[(3~{R})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidin-3-yl]ethanoic acid

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Chemical information

Composition
Formula: C24H23ClN4O4S / Number of atoms: 57 / Formula weight: 498.982 / Formal charge: 0
Others

5nkd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 91K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NKD
History
Create componentMar 31, 2017
Initial releaseJun 7, 2017
External linksUniChem / ChemSpider / 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)N4CC[CH](C4)CC(O)=O)nc2
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)N4CCC(C4)CC(=O)O)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N4CC[C@@H](C4)CC(O)=O)nc2
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)N4CC[C@@H](C4)CC(=O)O)Cl

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InChI

InChI 1.03InChI=1S/C24H23ClN4O4S/c1-14-4-2-7-18(25)21(14)28-22(32)19-12-26-24(34-19)27-17-6-3-5-16(11-17)23(33)29-9-8-15(13-29)10-20(30)31/h2-7,11-12,15H,8-10,13H2,1H3,(H,26,27)(H,28,32)(H,30,31)/t15-/m1/s1

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InChIKey

InChI 1.03VNOJDMNSDQAVOE-OAHLLOKOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[(3~{R})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidin-3-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-5nkd:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2i

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