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- ChemComp-1ST: (5S,6R,7R,9R)-12-HYDROXY-6-METHOXY-5-METHYL-7-(METHYLAMINO)-6,7,8... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1ST
NameName: (5S,6R,7R,9R)-12-hydroxy-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9-tetrahydro-5H,14H-5,9-epoxy-4B,9A,15-triazadibenzo[
Synonyms: 3-HYDROXYSTAUROSPORINE

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Chemical information

Composition
Formula: C28H24N4O4 / Number of atoms: 60 / Formula weight: 480.515 / Formal charge: 0
Others

2hy8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1ST / Model coordinates PDB-ID: 2HY8
History
Create componentAug 7, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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=C5N=Cc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7cc(O)ccc67)CC(NC)C8OC)C
CACTVS 3.341CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5c6C=NC(=O)c6c7c8cc(O)ccc8n2c7c35
OpenEye OEToolkits 1.5.0CC12C(C(CC(O1)n3c4ccc(cc4c5c3c6n2c7ccccc7c6c8c5C(=O)N=C8)O)NC)OC

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SMILES CANONICAL

CACTVS 3.341CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6C=NC(=O)c6c7c8cc(O)ccc8n2c7c35
OpenEye OEToolkits 1.5.0C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccc(cc4c5c3c6n2c7ccccc7c6c8c5C(=O)N=C8)O)NC)OC

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InChI

InChI 1.03InChI=1S/C28H24N4O4/c1-28-26(35-3)17(29-2)11-20(36-28)31-18-9-8-13(33)10-15(18)22-23-16(12-30-27(23)34)21-14-6-4-5-7-19(14)32(28)25(21)24(22)31/h4-10,12,17,20,26,29,33H,11H2,1-3H3/t17-,20-,26-,28+/m1/s1

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InChIKey

InChI 1.03JTLFDPIJDGKVHW-FYTWVXJKSA-N

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PDB entries

Showing all 1 items

PDB-2hy8:
PAK1 complex with ST2001

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