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- ChemComp-U9E: 3-(2-chlorophenyl)-4-ethyl-5-(1~{H}-indol-4-yl)-1~{H}-pyrrole-2-c... -

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Basic information

EntryDatabase: PDB chemical components / ID: U9E
NameName: 3-(2-chlorophenyl)-4-ethyl-5-(1~{H}-indol-4-yl)-1~{H}-pyrrole-2-carboxylic acid

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Chemical information

Composition
Formula: C21H17ClN2O2 / Number of atoms: 43 / Formula weight: 364.825 / Formal charge: 0
Others

7nd1

Type: non-polymer / PDB classification: HETAIN / Three letter code: U9E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ND1
History
Create componentFeb 4, 2021
Modify component atom idFeb 4, 2021
Initial releaseJun 16, 2021
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCc1c([nH]c(C(O)=O)c1c2ccccc2Cl)c3cccc4[nH]ccc34
OpenEye OEToolkits 2.0.7CCc1c(c([nH]c1c2cccc3c2cc[nH]3)C(=O)O)c4ccccc4Cl

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SMILES CANONICAL

CACTVS 3.385CCc1c([nH]c(C(O)=O)c1c2ccccc2Cl)c3cccc4[nH]ccc34
OpenEye OEToolkits 2.0.7CCc1c(c([nH]c1c2cccc3c2cc[nH]3)C(=O)O)c4ccccc4Cl

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InChI

InChI 1.03InChI=1S/C21H17ClN2O2/c1-2-12-18(15-6-3-4-8-16(15)22)20(21(25)26)24-19(12)14-7-5-9-17-13(14)10-11-23-17/h3-11,23-24H,2H2,1H3,(H,25,26)

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InChIKey

InChI 1.03DUINDISWGSUWAX-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7nd1:
First-in-class small molecule inhibitors of Polycomb Repressive Complex 1 (PRC1) RING domain

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