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- ChemComp-2K2: PKC412 -

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Basic information

EntryDatabase: PDB chemical components / ID: 2K2
NameName: pkc412
Synonyms: N-[(5S,6R,7R,9R)-6-methoxy-5-methyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonon
Commentmedication, inhibitor, alkaloid*YM

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Chemical information

Composition
Formula: C35H30N4O4 / Number of atoms: 73 / Formula weight: 570.637 / Formal charge: 0
Others

4nct

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2K2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NCT
History
Create componentNov 13, 2013
Other modificationDec 22, 2013
Initial releaseApr 1, 2015
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / DailyMed / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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(c1ccccc1)N(C9C(OC)C8(OC(n6c5c3n8c2ccccc2c3c4c(C(=O)NC4)c5c7ccccc67)C9)C)C
CACTVS 3.385CO[CH]1[CH](C[CH]2O[C]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35)N(C)C(=O)c9ccccc9
OpenEye OEToolkits 1.7.6CC12C(C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)N(C)C(=O)c9ccccc9)OC

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SMILES CANONICAL

CACTVS 3.385CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35)N(C)C(=O)c9ccccc9
OpenEye OEToolkits 1.7.6C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)N(C)C(=O)c9ccccc9)OC

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InChI

InChI 1.03InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1

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InChIKey

InChI 1.03BMGQWWVMWDBQGC-IIFHNQTCSA-N

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PDB entries

Showing all 1 items

PDB-4nct:
Human DYRK1A in complex with PKC412

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