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SummaryGeometryRelated PDB entries

A1BEE

Summary
Name:5-[2-(dimethylamino)ethoxy]-N-{(1R)-1-[(2P)-2-{1-[2-(dimethylamino)-2-oxoethyl]-1H-pyrazol-4-yl}quinolin-4-yl]ethyl}-2-methylbenzamide
Formula:C30 H36 N6 O3
Formal charge:0
Formula weight:528.645 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.525-[2-(dimethylamino)ethoxy]-N-{(1R)-1-[(2P)-2-{1-[2-(dimethylamino)-2-oxoethyl]-1H-pyrazol-4-yl}quinolin-4-yl]ethyl}-2-methylbenzamide
OpenEye OEToolkits3.1.0.05-[2-(dimethylamino)ethoxy]-~{N}-[(1~{R})-1-[2-[1-[2-(dimethylamino)-2-oxidanylidene-ethyl]pyrazol-4-yl]quinolin-4-yl]ethyl]-2-methyl-benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(Cn1cc(cn1)c1cc(C(C)NC(=O)c2cc(OCCN(C)C)ccc2C)c2ccccc2n1)N(C)C
InChIInChI1.06InChI=1S/C30H36N6O3/c1-20-11-12-23(39-14-13-34(3)4)15-25(20)30(38)32-21(2)26-16-28(33-27-10-8-7-9-24(26)27)22-17-31-36(18-22)19-29(37)35(5)6/h7-12,15-18,21H,13-14,19H2,1-6H3,(H,32,38)
InChIKeyInChI1.06VQGQJIBDXRNCGN-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(nc3ccccc23)c4cnn(CC(=O)N(C)C)c4
SMILESCACTVS3.385C[CH](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(nc3ccccc23)c4cnn(CC(=O)N(C)C)c4
SMILES_CANONICALOpenEye OEToolkits3.1.0.0Cc1ccc(cc1C(=O)N[C@H](C)c2cc(nc3c2cccc3)c4cnn(c4)CC(=O)N(C)C)OCCN(C)C
SMILESOpenEye OEToolkits3.1.0.0Cc1ccc(cc1C(=O)NC(C)c2cc(nc3c2cccc3)c4cnn(c4)CC(=O)N(C)C)OCCN(C)C

250835

PDB entries from 2026-03-18

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