compound 33 [PMID: 26230603]   Click here for help

GtoPdb Ligand ID: 8732

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 121.56
Molecular weight 420.18
XLogP 1.65
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=c1[nH]c2c(nccc2cc1C)NC1CCNCC1OCC1CCS(=O)(=O)CC1
Isomeric SMILES O=c1[nH]c2c(nccc2cc1C)N[C@@H]1CCNC[C@H]1OCC1CCS(=O)(=O)CC1
InChI InChI=1S/C20H28N4O4S/c1-13-10-15-2-7-22-19(18(15)24-20(13)25)23-16-3-6-21-11-17(16)28-12-14-4-8-29(26,27)9-5-14/h2,7,10,14,16-17,21H,3-6,8-9,11-12H2,1H3,(H,22,23)(H,24,25)/t16-,17-/m1/s1
InChI Key IMRGYBMGTASFSC-IAGOWNOFSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
8-[[(3R,4R)-3-[(1,1-dioxothian-4-yl)methoxy]piperidin-4-yl]amino]-3-methyl-1H-1,7-naphthyridin-2-one
Database Links Click here for help
GtoPdb PubChem SID 252827390
PubChem CID 91826678
RCSB PDB Ligand YEJ
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SynPHARM 82674 (in complex with ATPase family, AAA domain containing 2)