Chemical Components in the PDB

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330 : Summary

Code

330

One-letter code

X

Molecule name

9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 9-hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)pyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione
OpenEye OEToolkits 1.5.0 9-hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)pyrrolo[3,4-c]carbazole-1,3-dione

Formula

C24 H20 N2 O5

Formal charge

0

Molecular weight

416.426 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C5c4c2c1cc(O)ccc1n(c2cc(c3ccccc3OC)c4C(=O)N5)CCCO
SMILES CACTVS 3.341 COc1ccccc1c2cc3n(CCCO)c4ccc(O)cc4c3c5C(=O)NC(=O)c25
SMILES OpenEye OEToolkits 1.5.0 COc1ccccc1c2cc3c(c4cc(ccc4n3CCCO)O)c5c2C(=O)NC5=O
Canonical SMILES CACTVS 3.341 COc1ccccc1c2cc3n(CCCO)c4ccc(O)cc4c3c5C(=O)NC(=O)c25
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccccc1c2cc3c(c4cc(ccc4n3CCCO)O)c5c2C(=O)NC5=O

IUPAC InChI

InChI=1S/C24H20N2O5/c1-31-19-6-3-2-5-14(19)15-12-18-20(22-21(15)23(29)25-24(22)30)16-11-13(28)7-8-17(16)26(18)9-4-10-27/h2-3,5-8,11-12,27-28H,4,9-10H2,1H3,(H,25,29,30)

IUPAC InChI key

AOGOZJCRIFBTTN-UHFFFAOYSA-N
330

wwPDB Information

Atom count

51 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-10-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned