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- ChemComp-H70: 2,4-DICHLORO-6-(3,4,5-TRIBROMO-1H-PYRROL-2-YL)PHENOL -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: H70
NameName: 2,4-dichloro-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol / Synonyms: TRIBROMODICHLOROPSEUDILIN

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Chemical information

Composition
Formula: C10H4Br3Cl2NO / Number of atoms: 21 / Formula weight: 464.763 / Formal charge: 0
Others

2xo8

Type: non-polymer / PDB classification: HETAIN / Three letter code: H70 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XO8
History
Create componentAug 10, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04Brc2c(c1cc(Cl)cc(Cl)c1O)nc(Br)c2Br
CACTVS 3.352Oc1c(Cl)cc(Cl)cc1c2[nH]c(Br)c(Br)c2Br
OpenEye OEToolkits 1.6.1c1c(cc(c(c1c2c(c(c([nH]2)Br)Br)Br)O)Cl)Cl

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SMILES CANONICAL

CACTVS 3.352Oc1c(Cl)cc(Cl)cc1c2[nH]c(Br)c(Br)c2Br
OpenEye OEToolkits 1.6.1c1c(cc(c(c1c2c(c(c([nH]2)Br)Br)Br)O)Cl)Cl

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InChI

InChI 1.03InChI=1S/C10H4Br3Cl2NO/c11-6-7(12)10(13)16-8(6)4-1-3(14)2-5(15)9(4)17/h1-2,16-17H

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InChIKey

InChI 1.03KMUJMUQZYHMNDR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042,4-dichloro-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol
OpenEye OEToolkits 1.6.12,4-dichloro-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol

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PDB entries

Showing all 2 items

PDB-2xo8:
Crystal Structure of Myosin-2 in Complex with Tribromodichloropseudilin

PDB-4nal:
Arabidopsis thaliana IspD in complex with tribromodichloro-pseudilin

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