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- ChemComp-912: (2~{Z})-~{N}-(2-chloranyl-6-methyl-phenyl)-2-[3-[(4-methyl-4-oxid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 912
NameName: (2~{Z})-~{N}-(2-chloranyl-6-methyl-phenyl)-2-[3-[(4-methyl-4-oxidanyl-cyclohexyl)carbamoyl]phenyl]imino-1,3-thiazolidine-5-carboxamide

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Chemical information

Composition
Formula: C25H29ClN4O3S / Number of atoms: 63 / Formula weight: 501.041 / Formal charge: 0
Others

5nk9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 912 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NK9
History
Create componentMar 31, 2017
Initial releaseJun 7, 2017
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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)[CH]2CNC(S2)=Nc3cccc(c3)C(=O)N[CH]4CC[C](C)(O)CC4
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)C2CNC(=Nc3cccc(c3)C(=O)NC4CCC(CC4)(C)O)S2)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1cccc(Cl)c1NC(=O)[C@H]2CNC(S2)=Nc3cccc(c3)C(=O)N[C@H]4CC[C@](C)(O)CC4
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)C2CN/C(=N/c3cccc(c3)C(=O)NC4CCC(CC4)(C)O)/S2)Cl

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InChI

InChI 1.03InChI=1S/C25H29ClN4O3S/c1-15-5-3-8-19(26)21(15)30-23(32)20-14-27-24(34-20)29-18-7-4-6-16(13-18)22(31)28-17-9-11-25(2,33)12-10-17/h3-8,13,17,20,33H,9-12,14H2,1-2H3,(H,27,29)(H,28,31)(H,30,32)/t17-,20-,25-/m1/s1

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InChIKey

InChI 1.03NVYXPDJGZNQIHE-FLPMJASOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{Z})-~{N}-(2-chloranyl-6-methyl-phenyl)-2-[3-[(4-methyl-4-oxidanyl-cyclohexyl)carbamoyl]phenyl]imino-1,3-thiazolidine-5-carboxamide

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PDB entries

Showing all 1 items

PDB-5nk9:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2e

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