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- ChemComp-RL3: [5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxypheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: RL3
NameName: [5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](4-methylpiperazin-1-yl)methanone

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Chemical information

Composition
Formula: C18H18BrN5O3 / Number of atoms: 45 / Formula weight: 432.271 / Formal charge: 0
Others

4l90

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RL3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4L90
History
Create componentJun 24, 2013
Initial releaseJun 18, 2014
External linksUniChem / ChemSpider / 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(N1CCN(C)CC1)c4cc(c3nnc2ccc(Br)cn23)c(O)cc4O
CACTVS 3.385CN1CCN(CC1)C(=O)c2cc(c(O)cc2O)c3nnc4ccc(Br)cn34
OpenEye OEToolkits 1.7.6CN1CCN(CC1)C(=O)c2cc(c(cc2O)O)c3nnc4n3cc(cc4)Br

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)C(=O)c2cc(c(O)cc2O)c3nnc4ccc(Br)cn34
OpenEye OEToolkits 1.7.6CN1CCN(CC1)C(=O)c2cc(c(cc2O)O)c3nnc4n3cc(cc4)Br

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InChI

InChI 1.03InChI=1S/C18H18BrN5O3/c1-22-4-6-23(7-5-22)18(27)13-8-12(14(25)9-15(13)26)17-21-20-16-3-2-11(19)10-24(16)17/h2-3,8-10,25-26H,4-7H2,1H3

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InChIKey

InChI 1.03MORDYVAZUXQMHB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](4-methylpiperazin-1-yl)methanone
OpenEye OEToolkits 1.7.6[5-(6-bromanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-bis(oxidanyl)phenyl]-(4-methylpiperazin-1-yl)methanone

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PDB entries

Showing all 1 items

PDB-4l90:
Crystal structure of Human Hsp90 with RL3

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