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SummaryGeometryRelated PDB entries

A1CLI

Summary
Name:4-[(R)-[(2S,5R)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazin-1-yl](3-methoxyphenyl)methyl]-N,N-diethylbenzamide
Formula:C28 H39 N3 O2
Formal charge:0
Formula weight:449.628 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.524-[(R)-[(2S,5R)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazin-1-yl](3-methoxyphenyl)methyl]-N,N-diethylbenzamide
OpenEye OEToolkits3.1.0.04-[(~{R})-[(2~{S},5~{R})-2,5-dimethyl-4-prop-2-enyl-piperazin-1-yl]-(3-methoxyphenyl)methyl]-~{N},~{N}-diethyl-benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52CCN(CC)C(=O)c1ccc(cc1)C(c1cc(OC)ccc1)N1CC(C)N(CC1C)CC=C
InChIInChI1.06InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m1/s1
InChIKeyInChI1.06KQWVAUSXZDRQPZ-UMTXDNHDSA-N
SMILES_CANONICALCACTVS3.385CCN(CC)C(=O)c1ccc(cc1)[C@@H](N2C[C@@H](C)N(CC=C)C[C@@H]2C)c3cccc(OC)c3
SMILESCACTVS3.385CCN(CC)C(=O)c1ccc(cc1)[CH](N2C[CH](C)N(CC=C)C[CH]2C)c3cccc(OC)c3
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CCN(CC)C(=O)c1ccc(cc1)[C@H](c2cccc(c2)OC)N3C[C@H](N(C[C@@H]3C)CC=C)C
SMILESOpenEye OEToolkits3.1.0.0CCN(CC)C(=O)c1ccc(cc1)C(c2cccc(c2)OC)N3CC(N(CC3C)CC=C)C

250059

PDB entries from 2026-03-04

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