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- ChemComp-AFV: 2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}piperidin-4-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: AFV
NameName: 2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}piperidin-4-yl]-N-[(pyridin-2-yl)methyl]benzamide

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Chemical information

Composition
Formula: C26H26FN5O2 / Number of atoms: 60 / Formula weight: 459.515 / Formal charge: 0
Others

5wg4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AFV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WG4
History
Create componentJul 16, 2017
Initial releaseDec 27, 2017
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01c1(c(cc(cc1)C4C(COc3cc2c(nnc2)cc3)CNCC4)C(=O)NCc5ncccc5)F
CACTVS 3.385Fc1ccc(cc1C(=O)NCc2ccccn2)[CH]3CCNC[CH]3COc4ccc5[nH]ncc5c4
OpenEye OEToolkits 2.0.6c1ccnc(c1)CNC(=O)c2cc(ccc2F)C3CCNCC3COc4ccc5c(c4)cn[nH]5

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(cc1C(=O)NCc2ccccn2)[C@@H]3CCNC[C@H]3COc4ccc5[nH]ncc5c4
OpenEye OEToolkits 2.0.6c1ccnc(c1)CNC(=O)c2cc(ccc2F)[C@@H]3CCNC[C@H]3COc4ccc5c(c4)cn[nH]5

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InChI

InChI 1.03InChI=1S/C26H26FN5O2/c27-24-6-4-17(12-23(24)26(33)30-15-20-3-1-2-9-29-20)22-8-10-28-13-19(22)16-34-21-5-7-25-18(11-21)14-31-32-25/h1-7,9,11-12,14,19,22,28H,8,10,13,15-16H2,(H,30,33)(H,31,32)/t19-,22-/m0/s1

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InChIKey

InChI 1.03QPWJXBKNAUGRGE-UGKGYDQZSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}piperidin-4-yl]-N-[(pyridin-2-yl)methyl]benzamide
OpenEye OEToolkits 2.0.62-fluoranyl-5-[(3~{S},4~{R})-3-(1~{H}-indazol-5-yloxymethyl)piperidin-4-yl]-~{N}-(pyridin-2-ylmethyl)benzamide

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PDB entries

Showing all 1 items

PDB-5wg4:
Human GRK2 in complex with Gbetagamma subunits and CCG257284

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