Chemical Components in the PDB

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2CC : Summary

Code

2CC

One-letter code

X

Molecule name

3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid

Synonyms

11,11'-Dichlorochromopyrrolic Acid

Systematic names

ProgramVersionName
ACDLabs 10.04 3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid
OpenEye OEToolkits 1.5.0 3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid

Formula

C22 H13 Cl2 N3 O4

Formal charge

0

Molecular weight

454.262 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cccc2c1ncc2c5c(C(=O)O)nc(C(=O)O)c5c4c3cccc(Cl)c3nc4
SMILES CACTVS 3.341 OC(=O)c1[nH]c(C(O)=O)c(c2c[nH]c3c(Cl)cccc23)c1c4c[nH]c5c(Cl)cccc45
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(c[nH]c2c(c1)Cl)c3c(c([nH]c3C(=O)O)C(=O)O)c4c[nH]c5c4cccc5Cl
Canonical SMILES CACTVS 3.341 OC(=O)c1[nH]c(C(O)=O)c(c2c[nH]c3c(Cl)cccc23)c1c4c[nH]c5c(Cl)cccc45
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(c[nH]c2c(c1)Cl)c3c(c([nH]c3C(=O)O)C(=O)O)c4c[nH]c5c4cccc5Cl

IUPAC InChI

InChI=1S/C22H13Cl2N3O4/c23-13-5-1-3-9-11(7-25-17(9)13)15-16(20(22(30)31)27-19(15)21(28)29)12-8-26-18-10(12)4-2-6-14(18)24/h1-8,25-27H,(H,28,29)(H,30,31)

IUPAC InChI key

OAMCCJASDLMTOO-UHFFFAOYSA-N
2CC

wwPDB Information

Atom count

44 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-04-13

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned