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- ChemComp-46B: {4-[6-BROMO-3-(BUTYLAMINO)IMIDAZO[1,2-A]PYRIDIN-2-YL]PHENOXY}ACET... -

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Basic information

EntryDatabase: PDB chemical components / ID: 46B
NameName: {4-[6-bromo-3-(butylamino)imidazo[1,2-A]pyridin-2-yl]phenoxy}acetic acid

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Chemical information

Composition
Formula: C19H20BrN3O3 / Number of atoms: 46 / Formula weight: 418.284 / Formal charge: 0
Others

4acf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 46B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ACF
History
Create componentDec 15, 2011
Initial releaseOct 19, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / Brenda / ChEMBL / 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 12.01O=C(O)COc3ccc(c1nc2ccc(Br)cn2c1NCCCC)cc3
CACTVS 3.385CCCCNc1n2cc(Br)ccc2nc1c3ccc(OCC(O)=O)cc3
OpenEye OEToolkits 1.9.2CCCCNc1c(nc2n1cc(cc2)Br)c3ccc(cc3)OCC(=O)O

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SMILES CANONICAL

CACTVS 3.385CCCCNc1n2cc(Br)ccc2nc1c3ccc(OCC(O)=O)cc3
OpenEye OEToolkits 1.9.2CCCCNc1c(nc2n1cc(cc2)Br)c3ccc(cc3)OCC(=O)O

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InChI

InChI 1.03InChI=1S/C19H20BrN3O3/c1-2-3-10-21-19-18(22-16-9-6-14(20)11-23(16)19)13-4-7-15(8-5-13)26-12-17(24)25/h4-9,11,21H,2-3,10,12H2,1H3,(H,24,25)

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InChIKey

InChI 1.03OZIYUZINTQIIAN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{4-[6-bromo-3-(butylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy}acetic acid
OpenEye OEToolkits 1.9.22-[4-[6-bromanyl-3-(butylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4acf:
CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS GLUTAMINE SYNTHETASE IN COMPLEX WITH IMIDAZOPYRIDINE INHIBITOR ((4-(6-BROMO-3-(BUTYLAMINO)IMIDAZO(1,2-A)PYRIDIN-2-YL)PHENOXY) ACETIC ACID) AND L-METHIONINE-S-SULFOXIMINE PHOSPHATE.

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