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.

BD4 : Summary

Code

BD4

One-letter code

X

Molecule name

6-(3-AMINOPROPYL)-4,9-DIMETHYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 6-(3-aminopropyl)-4,9-dimethylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione
OpenEye OEToolkits 1.5.0 6-(3-aminopropyl)-4,9-dimethyl-pyrrolo[3,4-c]carbazole-1,3-dione

Formula

C19 H19 N3 O2

Formal charge

0

Molecular weight

321.373 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C4c3c2c1cc(ccc1n(c2cc(c3C(=O)N4)C)CCCN)C
SMILES CACTVS 3.341 Cc1ccc2n(CCCN)c3cc(C)c4C(=O)NC(=O)c4c3c2c1
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc2c(c1)c3c(n2CCCN)cc(c4c3C(=O)NC4=O)C
Canonical SMILES CACTVS 3.341 Cc1ccc2n(CCCN)c3cc(C)c4C(=O)NC(=O)c4c3c2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc2c(c1)c3c(n2CCCN)cc(c4c3C(=O)NC4=O)C

IUPAC InChI

InChI=1S/C19H19N3O2/c1-10-4-5-13-12(8-10)16-14(22(13)7-3-6-20)9-11(2)15-17(16)19(24)21-18(15)23/h4-5,8-9H,3,6-7,20H2,1-2H3,(H,21,23,24)

IUPAC InChI key

PKPNSCZPIWCHMW-UHFFFAOYSA-N
BD4

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-01-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned