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- ChemComp-KSA: K-252A -

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Basic information

EntryDatabase: PDB chemical components / ID: KSA
NameName: K-252A

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Chemical information

Composition
Formula: C27H21N3O5 / Number of atoms: 56 / Formula weight: 467.473 / Formal charge: 0
Others

1r0p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KSA / Model coordinates PDB-ID: 1R0P
History
Create componentSep 23, 2003
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=C5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC8(O)C(=O)OC)C
CACTVS 3.341COC(=O)[C]1(O)C[CH]2O[C]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
OpenEye OEToolkits 1.5.0CC12C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(C(=O)OC)O

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SMILES CANONICAL

CACTVS 3.341COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
OpenEye OEToolkits 1.5.0C[C@@]12[C@](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(C(=O)OC)O

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InChI

InChI 1.03InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m1/s1

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InChIKey

InChI 1.03KOZFSFOOLUUIGY-SOLYNIJKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl (5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-5,6,7,8,14,15-hexahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-6-carboxylate

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PDB entries

Showing all 5 items

PDB-1r0p:
Crystal structure of the tyrosine kinase domain of the hepatocyte growth factor receptor c-Met in complex with the microbial alkaloid K-252a

PDB-3eqf:
X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a binary complex with K252A and MG2P

PDB-4kik:
Human IkB kinase beta

PDB-4wsq:
Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in complex with small molecule inhibitor

PDB-5m5a:
Crystal structure of MELK in complex with an inhibitor

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