Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

BT8

Summary
Name:3-ethoxy-6-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy}-1,2-benzoxazole
Synonyms:BTA798
Formula:C21 H26 N4 O3
Formal charge:0
Formula weight:382.456 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-ethoxy-6-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy}-1,2-benzoxazole
OpenEye OEToolkits1.7.63-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n1nc(ccc1C)N2CCC(CC2)CCOc4ccc3c(onc3OCC)c4
InChIInChI1.03InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3
InChIKeyInChI1.03DKSVBVKHUICELN-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370CCOc1noc2cc(OCCC3CCN(CC3)c4ccc(C)nn4)ccc12
SMILESCACTVS3.370CCOc1noc2cc(OCCC3CCN(CC3)c4ccc(C)nn4)ccc12
SMILES_CANONICALOpenEye OEToolkits1.7.6CCOc1c2ccc(cc2on1)OCCC3CCN(CC3)c4ccc(nn4)C
SMILESOpenEye OEToolkits1.7.6CCOc1c2ccc(cc2on1)OCCC3CCN(CC3)c4ccc(nn4)C

223166

PDB entries from 2024-07-31

PDB statisticsPDBj update infoContact PDBjnumon