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SummaryGeometryRelated PDB entries

A1BF2

Summary
Name:2-methyl-N-{(1R)-1-[(2M)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}-5-{[(2R)-1-methylpyrrolidin-2-yl]methoxy}benzamide
Formula:C29 H33 N5 O2
Formal charge:0
Formula weight:483.605 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.522-methyl-N-{(1R)-1-[(2M)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}-5-{[(2R)-1-methylpyrrolidin-2-yl]methoxy}benzamide
OpenEye OEToolkits3.1.0.02-methyl-~{N}-[(1~{R})-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-5-[[(2~{R})-1-methylpyrrolidin-2-yl]methoxy]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Cn1cc(cn1)c1nc2ccccc2c(c1)C(C)NC(=O)c1cc(OCC2CCCN2C)ccc1C
InChIInChI1.06InChI=1S/C29H33N5O2/c1-19-11-12-23(36-18-22-8-7-13-33(22)3)14-25(19)29(35)31-20(2)26-15-28(21-16-30-34(4)17-21)32-27-10-6-5-9-24(26)27/h5-6,9-12,14-17,20,22H,7-8,13,18H2,1-4H3,(H,31,35)
InChIKeyInChI1.06GITYEDNQATVLCR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385C[C@@H](NC(=O)c1cc(OC[C@H]2CCCN2C)ccc1C)c3cc(nc4ccccc34)c5cnn(C)c5
SMILESCACTVS3.385C[CH](NC(=O)c1cc(OC[CH]2CCCN2C)ccc1C)c3cc(nc4ccccc34)c5cnn(C)c5
SMILES_CANONICALOpenEye OEToolkits3.1.0.0Cc1ccc(cc1C(=O)N[C@H](C)c2cc(nc3c2cccc3)c4cnn(c4)C)OC[C@H]5CCCN5C
SMILESOpenEye OEToolkits3.1.0.0Cc1ccc(cc1C(=O)NC(C)c2cc(nc3c2cccc3)c4cnn(c4)C)OCC5CCCN5C

250835

PDB entries from 2026-03-18

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