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- ChemComp-BWC: 5-[(Z)-(5-fluoranyl-2-oxidanylidene-1H-indol-3-ylidene)methyl]-2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: BWC
NameName: 5-[(Z)-(5-fluoranyl-2-oxidanylidene-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

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Chemical information

Composition
Formula: C22H25FN4O2 / Number of atoms: 54 / Formula weight: 396.458 / Formal charge: 0
Others

6jne
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BWC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JNE
History
Create componentMar 20, 2019
Modify linking typeMar 29, 2019
Initial releaseSep 2, 2020
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

CACTVS 3.385Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCN4CCCC4
OpenEye OEToolkits 2.0.6Cc1c([nH]c(c1C(=O)NCCN2CCCC2)C)C=C3c4cc(ccc4NC3=O)F

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SMILES CANONICAL

CACTVS 3.385Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCN4CCCC4
OpenEye OEToolkits 2.0.6Cc1c([nH]c(c1C(=O)NCCN2CCCC2)C)/C=C\3/c4cc(ccc4NC3=O)F

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InChI

InChI 1.03InChI=1S/C22H25FN4O2/c1-13-19(12-17-16-11-15(23)5-6-18(16)26-21(17)28)25-14(2)20(13)22(29)24-7-10-27-8-3-4-9-27/h5-6,11-12,25H,3-4,7-10H2,1-2H3,(H,24,29)(H,26,28)/b17-12-

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InChIKey

InChI 1.03SRSGVKWWVXWSJT-ATVHPVEESA-N

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PDB entries

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PDB-6m13:
Crystal structure of Rnase L in complex with Toceranib

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