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

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Basic information

EntryDatabase: PDB chemical components / ID: 2CC
NameName: 3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid
Synonyms: 11,11'-Dichlorochromopyrrolic Acid

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Chemical information

Composition
Formula: C22H13Cl2N3O4 / Number of atoms: 44 / Formula weight: 454.262 / Formal charge: 0
Others

3a1l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2CC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3A1L
History
Create componentApr 13, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 10.04Clc1cccc2c1ncc2c5c(C(=O)O)nc(C(=O)O)c5c4c3cccc(Cl)c3nc4
CACTVS 3.341OC(=O)c1[nH]c(C(O)=O)c(c2c[nH]c3c(Cl)cccc23)c1c4c[nH]c5c(Cl)cccc45
OpenEye OEToolkits 1.5.0c1cc2c(c[nH]c2c(c1)Cl)c3c(c([nH]c3C(=O)O)C(=O)O)c4c[nH]c5c4cccc5Cl

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1[nH]c(C(O)=O)c(c2c[nH]c3c(Cl)cccc23)c1c4c[nH]c5c(Cl)cccc45
OpenEye OEToolkits 1.5.0c1cc2c(c[nH]c2c(c1)Cl)c3c(c([nH]c3C(=O)O)C(=O)O)c4c[nH]c5c4cccc5Cl

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03OAMCCJASDLMTOO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid
OpenEye OEToolkits 1.5.03,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid

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PDB entries

Showing all 1 items

PDB-3a1l:
Crystal Structure of 11,11'-Dichlorochromopyrrolic Acid Bound Cytochrome P450 StaP (CYP245A1)

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