Chemical Components in the PDB

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61E : Summary

Code

61E

One-letter code

X

Molecule name

4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione
OpenEye OEToolkits 1.5.0 4-(2-chlorophenyl)-8-(3-dimethylaminopropoxy)-9-hydroxy-6-methyl-pyrrolo[3,4-c]carbazole-1,3-dione

Formula

C26 H24 Cl N3 O4

Formal charge

0

Molecular weight

477.939 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccccc1c4c5c(c3c2cc(O)c(OCCCN(C)C)cc2n(c3c4)C)C(=O)NC5=O
SMILES CACTVS 3.341 CN(C)CCCOc1cc2n(C)c3cc(c4ccccc4Cl)c5C(=O)NC(=O)c5c3c2cc1O
SMILES OpenEye OEToolkits 1.5.0 Cn1c2cc(c3c(c2c4c1cc(c(c4)O)OCCCN(C)C)C(=O)NC3=O)c5ccccc5Cl
Canonical SMILES CACTVS 3.341 CN(C)CCCOc1cc2n(C)c3cc(c4ccccc4Cl)c5C(=O)NC(=O)c5c3c2cc1O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cn1c2cc(c3c(c2c4c1cc(c(c4)O)OCCCN(C)C)C(=O)NC3=O)c5ccccc5Cl

IUPAC InChI

InChI=1S/C26H24ClN3O4/c1-29(2)9-6-10-34-21-13-18-16(12-20(21)31)22-19(30(18)3)11-15(14-7-4-5-8-17(14)27)23-24(22)26(33)28-25(23)32/h4-5,7-8,11-13,31H,6,9-10H2,1-3H3,(H,28,32,33)

IUPAC InChI key

ZWRDUCSPTGMSHB-UHFFFAOYSA-N
61E

wwPDB Information

Atom count

58 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-12-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned