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- ChemComp-UCN: 7-HYDROXYSTAUROSPORINE -

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Basic information

EntryDatabase: PDB chemical components / ID: UCN
NameName: 7-hydroxystaurosporine

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Chemical information

Composition
Formula: C28H26N4O4 / Number of atoms: 62 / Formula weight: 482.53 / Formal charge: 0
Others

1nvq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UCN / Model coordinates PDB-ID: 1NVQ
History
Create componentFeb 11, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / NMRShiftDB / 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 10.04O=C5NC(O)c4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC(NC)C8OC)C
CACTVS 3.341CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5c6[CH](O)NC(=O)c6c7c8ccccc8n2c7c35
OpenEye OEToolkits 1.5.0CC12C(C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8O)NC)OC

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SMILES CANONICAL

CACTVS 3.341CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6[C@@H](O)NC(=O)c6c7c8ccccc8n2c7c35
OpenEye OEToolkits 1.5.0C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)N[C@@H]8O)NC)OC

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InChI

InChI 1.03InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1

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InChIKey

InChI 1.03PBCZSGKMGDDXIJ-HQCWYSJUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5S,6R,7R,9R,16R)-16-hydroxy-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one

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PDB entries

Showing all 4 items

PDB-1nvq:
The Complex Structure Of Checkpoint Kinase Chk1/UCN-01

PDB-1okz:
Structure of human PDK1 kinase domain in complex with UCN-01

PDB-1pkd:
THE CRYSTAL STRUCTURE OF UCN-01 IN COMPLEX WITH PHOSPHO-CDK2/CYCLIN A

PDB-7oub:
High resolution structure of Alpha-1-acid glycoprotein bound to potent anti-tumour compound UCN-01

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