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- ChemComp-73Y: 6-bromanyl-~{N}-[(9~{R})-4-quinolin-3-yl-9~{H}-fluoren-9-yl]-3~{H... -

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Basic information

EntryDatabase: PDB chemical components / ID: 73Y
NameName: 6-bromanyl-~{N}-[(9~{R})-4-quinolin-3-yl-9~{H}-fluoren-9-yl]-3~{H}-imidazo[4,5-b]pyridine-7-carboxamide

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Chemical information

Composition
Formula: C29H18BrN5O / Number of atoms: 54 / Formula weight: 532.39 / Formal charge: 0
Others

5lrz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 73Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LRZ
History
Create componentAug 22, 2016
Initial releaseSep 13, 2017
External linksUniChem / ChemSpider / 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 3.385Brc1cnc2[nH]cnc2c1C(=O)N[CH]3c4ccccc4c5c3cccc5c6cnc7ccccc7c6
OpenEye OEToolkits 2.0.5c1ccc2c(c1)cc(cn2)c3cccc4c3-c5ccccc5C4NC(=O)c6c(cnc7c6nc[nH]7)Br

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SMILES CANONICAL

CACTVS 3.385Brc1cnc2[nH]cnc2c1C(=O)N[C@@H]3c4ccccc4c5c3cccc5c6cnc7ccccc7c6
OpenEye OEToolkits 2.0.5c1ccc2c(c1)cc(cn2)c3cccc4c3-c5ccccc5[C@H]4NC(=O)c6c(cnc7c6nc[nH]7)Br

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InChI

InChI 1.03InChI=1S/C29H18BrN5O/c30-22-14-32-28-27(33-15-34-28)25(22)29(36)35-26-20-8-3-2-7-19(20)24-18(9-5-10-21(24)26)17-12-16-6-1-4-11-23(16)31-13-17/h1-15,26H,(H,35,36)(H,32,33,34)/t26-/m1/s1

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InChIKey

InChI 1.03RAMVCRWNNFBAKK-AREMUKBSSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.56-bromanyl-~{N}-[(9~{R})-4-quinolin-3-yl-9~{H}-fluoren-9-yl]-3~{H}-imidazo[4,5-b]pyridine-7-carboxamide

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PDB entries

Showing all 1 items

PDB-5lrz:
CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH A003643501

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