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- ChemComp-GA9: 3,3-BIS(3-BROMO-4-HYDROXYPHENYL)-7-CHLORO-1H,3H-BENZO[DE]ISOCHROM... -

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Basic information

EntryDatabase: PDB chemical components / ID: GA9
NameName: 3,3-bis(3-bromo-4-hydroxyphenyl)-7-chloro-1H,3H-benzo[de]isochromen-1-one
Synonyms: 4-CHLORO-3',3"-DIBROMOPHENOL-1,8-NAPHTHALEIN

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Chemical information

Composition
Formula: C24H13Br2ClO4 / Number of atoms: 44 / Formula weight: 560.619 / Formal charge: 0
Others

2a9w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GA9 / Model coordinates PDB-ID: 2A9W
History
Create componentAug 3, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / DrugBank / PubChem / 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 10.04Brc1c(O)ccc(c1)C4(OC(=O)c2c3c(c(Cl)cc2)cccc34)c5ccc(O)c(Br)c5
CACTVS 3.341Oc1ccc(cc1Br)C2(OC(=O)c3ccc(Cl)c4cccc2c34)c5ccc(O)c(Br)c5
OpenEye OEToolkits 1.5.0c1cc2c(ccc3c2c(c1)C(OC3=O)(c4ccc(c(c4)Br)O)c5ccc(c(c5)Br)O)Cl

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SMILES CANONICAL

CACTVS 3.341Oc1ccc(cc1Br)C2(OC(=O)c3ccc(Cl)c4cccc2c34)c5ccc(O)c(Br)c5
OpenEye OEToolkits 1.5.0c1cc2c(ccc3c2c(c1)C(OC3=O)(c4ccc(c(c4)Br)O)c5ccc(c(c5)Br)O)Cl

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InChI

InChI 1.03InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-3-1-2-14-19(27)7-6-15(22(14)16)23(30)31-24/h1-11,28-29H

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InChIKey

InChI 1.03GFGZCXHXQCQRFP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-2a9w:
E. coli TS complexed with dUMP and inhibitor GA9

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