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

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Basic information

EntryDatabase: PDB chemical components / ID: CRR
NameName: 3,4-di-1H-indol-3-yl-1H-pyrrole-2,5-dicarboxylic acid / Synonyms: CHROMOPYRROLIC ACID

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Chemical information

Composition
Formula: C22H15N3O4 / Number of atoms: 44 / Formula weight: 385.372 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: CRR / Ideal coordinates details: Corina V3.40
History
Create componentJun 7, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DrugBank / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1[nH]c(C(O)=O)c(c2c[nH]c3ccccc23)c1c4c[nH]c5ccccc45
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)c3c(c([nH]c3C(=O)O)C(=O)O)c4c[nH]c5c4cccc5

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03FZDVNXHYGMEEDT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043,4-di-1H-indol-3-yl-1H-pyrrole-2,5-dicarboxylic acid
OpenEye OEToolkits 1.5.03,4-bis(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid

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PDB entries

Showing all 1 items

PDB-2z3u:
Crystal Structure of Chromopyrrolic Acid Bound Cytochrome P450 StaP (CYP245A1)

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