Chemical Components in the PDB

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CRR : Summary

Code

CRR

One-letter code

X

Molecule name

3,4-DI-1H-INDOL-3-YL-1H-PYRROLE-2,5-DICARBOXYLIC ACID

Synonyms

CHROMOPYRROLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3,4-di-1H-indol-3-yl-1H-pyrrole-2,5-dicarboxylic acid
OpenEye OEToolkits 1.5.0 3,4-bis(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid

Formula

C22 H15 N3 O4

Formal charge

0

Molecular weight

385.372 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c5c(c2c1ccccc1nc2)c(c4c3ccccc3nc4)c(C(=O)O)n5
SMILES CACTVS 3.341 OC(=O)c1[nH]c(C(O)=O)c(c2c[nH]c3ccccc23)c1c4c[nH]c5ccccc45
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c[nH]2)c3c(c([nH]c3C(=O)O)C(=O)O)c4c[nH]c5c4cccc5
Canonical SMILES CACTVS 3.341 OC(=O)c1[nH]c(C(O)=O)c(c2c[nH]c3ccccc23)c1c4c[nH]c5ccccc45
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c[nH]2)c3c(c([nH]c3C(=O)O)C(=O)O)c4c[nH]c5c4cccc5

IUPAC InChI

InChI=1S/C22H15N3O4/c26-21(27)19-17(13-9-23-15-7-3-1-5-11(13)15)18(20(25-19)22(28)29)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25H,(H,26,27)(H,28,29)

IUPAC InChI key

FZDVNXHYGMEEDT-UHFFFAOYSA-N
CRR

wwPDB Information

Atom count

44 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-06-07

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned