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SummaryGeometryRelated PDB entries

A1BXQ

Summary
Name:[(3R)-3-aminopyrrolidin-1-yl](2-{[4-(hydroxymethyl)-2-methylquinolin-8-yl]methyl}phenyl)methanone
Formula:C23 H25 N3 O2
Formal charge:0
Formula weight:375.464 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52[(3R)-3-aminopyrrolidin-1-yl](2-{[4-(hydroxymethyl)-2-methylquinolin-8-yl]methyl}phenyl)methanone
OpenEye OEToolkits3.1.0.0[(3~{R})-3-azanylpyrrolidin-1-yl]-[2-[[4-(hydroxymethyl)-2-methyl-quinolin-8-yl]methyl]phenyl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52NC1CCN(C1)C(=O)c1ccccc1Cc1cccc2c1nc(C)cc2CO
InChIInChI1.06InChI=1S/C23H25N3O2/c1-15-11-18(14-27)20-8-4-6-17(22(20)25-15)12-16-5-2-3-7-21(16)23(28)26-10-9-19(24)13-26/h2-8,11,19,27H,9-10,12-14,24H2,1H3/t19-/m1/s1
InChIKeyInChI1.06YLEIQVSNUNQEJJ-LJQANCHMSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(CO)c2cccc(Cc3ccccc3C(=O)N4CC[C@@H](N)C4)c2n1
SMILESCACTVS3.385Cc1cc(CO)c2cccc(Cc3ccccc3C(=O)N4CC[CH](N)C4)c2n1
SMILES_CANONICALOpenEye OEToolkits3.1.0.0Cc1cc(c2cccc(c2n1)Cc3ccccc3C(=O)N4CC[C@H](C4)N)CO
SMILESOpenEye OEToolkits3.1.0.0Cc1cc(c2cccc(c2n1)Cc3ccccc3C(=O)N4CCC(C4)N)CO

247947

PDB entries from 2026-01-21

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