Chemical Components in the PDB

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BI3 : Summary

Code

BI3

One-letter code

X

Molecule name

3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE

Synonyms

INHIBITOR OF 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE-1

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione
OpenEye OEToolkits 1.5.0 3-[1-(3-aminopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

Formula

C23 H20 N4 O2

Formal charge

0

Molecular weight

384.431 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C5C(c2c1ccccc1nc2)=C(c4c3ccccc3n(c4)CCCN)C(=O)N5
SMILES CACTVS 3.341 NCCCn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4c[nH]c5ccccc45
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c[nH]2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)CCCN
Canonical SMILES CACTVS 3.341 NCCCn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4c[nH]c5ccccc45
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c[nH]2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)CCCN

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
BI3

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-12-16

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned