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BI3 : Summary
Code
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BI3
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One-letter code
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X
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Molecule name
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3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE
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Synonyms
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INHIBITOR OF 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE-1
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Systematic names
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Formula
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C23 H20 N4 O2
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Formal charge
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0
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Molecular weight
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384.431 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C5C(c2c1ccccc1nc2)=C(c4c3ccccc3n(c4)CCCN)C(=O)N5 |
SMILES
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CACTVS |
3.341 |
NCCCn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4c[nH]c5ccccc45 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)c(c[nH]2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)CCCN |
Canonical SMILES
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CACTVS |
3.341 |
NCCCn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4c[nH]c5ccccc45 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)c(c[nH]2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)CCCN |
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IUPAC InChI | InChI=1S/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29) |
IUPAC InChI key | APYXQTXFRIDSGE-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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49 (29 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2003-12-16
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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