CRR

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

Created:	2007-06-07
Last modified:	2020-06-05

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1 entries where CRR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	27

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Chemical Component Summary
Name	3,4-DI-1H-INDOL-3-YL-1H-PYRROLE-2,5-DICARBOXYLIC ACID
Synonyms	CHROMOPYRROLIC ACID
Systematic Name (OpenEye OEToolkits)	3,4-bis(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid
Formula	C₂₂ H₁₅ N₃ O₄
Molecular Weight	385.372
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	FZDVNXHYGMEEDT-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB07588
Name	3,4-DI-1H-INDOL-3-YL-1H-PYRROLE-2,5-DICARBOXYLIC ACID
Groups	experimental
Synonyms	3,4-DI-1H-INDOL-3-YL-1H-PYRROLE-2,5-DICARBOXYLIC ACID

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Cytochrome P450	MASATLPRFDLMGWDKKDIADPYPVYRRYREAAPVHRTASGPGKPDTYYV...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682