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SummaryGeometryRelated PDB entries

A1ASC

Summary
Name:8-(3,4-dihydroquinoline-1(2H)-carbonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4-propyl-2H-1-benzopyran-2-one
Synonyms:topobexin
Formula:C29 H35 N3 O4
Formal charge:0
Formula weight:489.606 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.018-(3,4-dihydroquinoline-1(2H)-carbonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4-propyl-2H-1-benzopyran-2-one
OpenEye OEToolkits2.0.78-(3,4-dihydro-2~{H}-quinolin-1-ylcarbonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4-propyl-chromen-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CN1CCN(CC1)CCOc1ccc2c(OC(=O)C=C2CCC)c1C(=O)N1CCCc2ccccc21
InChIInChI1.06InChI=1S/C29H35N3O4/c1-3-7-22-20-26(33)36-28-23(22)11-12-25(35-19-18-31-16-14-30(2)15-17-31)27(28)29(34)32-13-6-9-21-8-4-5-10-24(21)32/h4-5,8,10-12,20H,3,6-7,9,13-19H2,1-2H3
InChIKeyInChI1.06LNTXOIHSBUUKNJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCCC1=CC(=O)Oc2c1ccc(OCCN3CCN(C)CC3)c2C(=O)N4CCCc5ccccc45
SMILESCACTVS3.385CCCC1=CC(=O)Oc2c1ccc(OCCN3CCN(C)CC3)c2C(=O)N4CCCc5ccccc45
SMILES_CANONICALOpenEye OEToolkits2.0.7CCCC1=CC(=O)Oc2c1ccc(c2C(=O)N3CCCc4c3cccc4)OCCN5CCN(CC5)C
SMILESOpenEye OEToolkits2.0.7CCCC1=CC(=O)Oc2c1ccc(c2C(=O)N3CCCc4c3cccc4)OCCN5CCN(CC5)C

246905

PDB entries from 2025-12-31

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