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- ChemComp-7U8: methyl 4-[5,6-bis(chloranyl)-1H-indol-3-yl]-3-(5-chloranyl-1H-ind... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7U8
NameName: methyl 4-[5,6-bis(chloranyl)-1H-indol-3-yl]-3-(5-chloranyl-1H-indol-3-yl)-1H-pyrrole-2-carboxylate
Synonyms: Lynamicin B

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Chemical information

Composition
Formula: C22H14Cl3N3O2 / Number of atoms: 44 / Formula weight: 458.724 / Formal charge: 0
Others

7vrg

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7U8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VRG
History
Create componentOct 26, 2021
Initial releaseMar 2, 2022
External linksUniChem / ChemSpider / ChEBI / 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

CACTVS 3.385COC(=O)c1[nH]cc(c2c[nH]c3cc(Cl)c(Cl)cc23)c1c4c[nH]c5ccc(Cl)cc45
OpenEye OEToolkits 2.0.7COC(=O)c1c(c(c[nH]1)c2c[nH]c3c2cc(c(c3)Cl)Cl)c4c[nH]c5c4cc(cc5)Cl

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1[nH]cc(c2c[nH]c3cc(Cl)c(Cl)cc23)c1c4c[nH]c5ccc(Cl)cc45
OpenEye OEToolkits 2.0.7COC(=O)c1c(c(c[nH]1)c2c[nH]c3c2cc(c(c3)Cl)Cl)c4c[nH]c5c4cc(cc5)Cl

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InChI

InChI 1.03InChI=1S/C22H14Cl3N3O2/c1-30-22(29)21-20(14-8-26-18-3-2-10(23)4-11(14)18)15(9-28-21)13-7-27-19-6-17(25)16(24)5-12(13)19/h2-9,26-28H,1H3

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InChIKey

InChI 1.03HJXJUNZGSRTQEN-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7vrg:
Crystal structure of chitinase-h from O. furnacalis in complex with Lynamicin B

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