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- ChemComp-ITQ: 1,2,3,4-Tetrahydrogen Staurosporine -

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Basic information

EntryDatabase: PDB chemical components / ID: ITQ
NameName: 1,2,3,4-Tetrahydrogen Staurosporine / Synonyms: Staurosporine Analogue - AFN941

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Chemical information

Composition
Formula: C28H28N4O3 / Number of atoms: 63 / Formula weight: 468.547 / Formal charge: 0
Others

2itq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ITQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ITQ
History
Create componentMar 14, 2013
Initial releaseMar 27, 2013
Modify synonymsMar 1, 2021
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 12.01O=C4N=Cc3c2c1ccccc1n7c2c5n(c6c(c5c34)CCCC6)C8OC7(C)C(OC)C(NC)C8
CACTVS 3.370CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5c6C=NC(=O)c6c7c8CCCCc8n2c7c35
OpenEye OEToolkits 1.7.6CC12C(C(CC(O1)n3c4c(c5c3c6n2c7ccccc7c6c8c5C(=O)N=C8)CCCC4)NC)OC

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SMILES CANONICAL

CACTVS 3.370CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6C=NC(=O)c6c7c8CCCCc8n2c7c35
OpenEye OEToolkits 1.7.6C[C@@]12[C@@H]([C@@H](CC(O1)n3c4c(c5c3c6n2c7ccccc7c6c8c5C(=O)N=C8)CCCC4)NC)OC

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InChI

InChI 1.03InChI=1S/C28H28N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h5,7,9,11,13,17,20,26,29H,4,6,8,10,12H2,1-3H3/t17-,20-,26-,28+/m1/s1

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InChIKey

InChI 1.03QHZYTTSLHQFFIQ-FYTWVXJKSA-N

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PDB entries

Showing all 3 items

PDB-2itq:
Crystal structure of EGFR kinase domain G719S mutation in complex with AFN941

PDB-2itu:
Crystal structure of EGFR kinase domain L858R mutation in complex with AFN941

PDB-2itw:
Crystal structure of EGFR kinase domain in complex with AFN941

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