Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

BI1 : Summary

Code

BI1

One-letter code

X

Molecule name

3-{1-[3-(DIMETHYLAMINO)PROPYL]-1H-INDOL-3-YL}-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-{1-[3-(dimethylamino)propyl]-1H-indol-3-yl}-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione
OpenEye OEToolkits 1.5.0 3-[1-(3-dimethylaminopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

Formula

C25 H24 N4 O2

Formal charge

0

Molecular weight

412.484 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C5C(c2c1ccccc1nc2)=C(c4c3ccccc3n(c4)CCCN(C)C)C(=O)N5
SMILES CACTVS 3.341 CN(C)CCCn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4c[nH]c5ccccc45
SMILES OpenEye OEToolkits 1.5.0 CN(C)CCCn1cc(c2c1cccc2)C3=C(C(=O)NC3=O)c4c[nH]c5c4cccc5
Canonical SMILES CACTVS 3.341 CN(C)CCCn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4c[nH]c5ccccc45
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(C)CCCn1cc(c2c1cccc2)C3=C(C(=O)NC3=O)c4c[nH]c5c4cccc5

IUPAC InChI

InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)

IUPAC InChI key

QMGUOJYZJKLOLH-UHFFFAOYSA-N
BI1

wwPDB Information

Atom count

55 (31 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