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SummaryGeometryPCM/PTMRelated PDB entries

A1DAJ

Summary
Name:(2S)-2-(1-acetylpiperidin-4-yl)-1-[(3R,5S)-4-(chloroacetyl)-3,5-dimethylpiperazin-1-yl]-2-(4-chlorophenyl)ethan-1-one
Formula:C23 H31 Cl2 N3 O3
Formal charge:0
Formula weight:468.417 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(2S)-2-(1-acetylpiperidin-4-yl)-1-[(3R,5S)-4-(chloroacetyl)-3,5-dimethylpiperazin-1-yl]-2-(4-chlorophenyl)ethan-1-one
OpenEye OEToolkits3.1.0.0(2~{S})-1-[(3~{S},5~{R})-4-(2-chloranylethanoyl)-3,5-dimethyl-piperazin-1-yl]-2-(4-chlorophenyl)-2-(1-ethanoylpiperidin-4-yl)ethanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52CC1CN(CC(C)N1C(=O)CCl)C(=O)C(c1ccc(Cl)cc1)C1CCN(CC1)C(C)=O
InChIInChI1.06InChI=1S/C23H31Cl2N3O3/c1-15-13-27(14-16(2)28(15)21(30)12-24)23(31)22(18-4-6-20(25)7-5-18)19-8-10-26(11-9-19)17(3)29/h4-7,15-16,19,22H,8-14H2,1-3H3/t15-,16+,22-/m1/s1
InChIKeyInChI1.06VVXNHVTXAHPESY-ZMPRRUGASA-N
SMILES_CANONICALCACTVS3.385C[C@@H]1CN(C[C@H](C)N1C(=O)CCl)C(=O)[C@@H](C2CCN(CC2)C(C)=O)c3ccc(Cl)cc3
SMILESCACTVS3.385C[CH]1CN(C[CH](C)N1C(=O)CCl)C(=O)[CH](C2CCN(CC2)C(C)=O)c3ccc(Cl)cc3
SMILES_CANONICALOpenEye OEToolkits3.1.0.0C[C@@H]1CN(C[C@@H](N1C(=O)CCl)C)C(=O)[C@H](c2ccc(cc2)Cl)C3CCN(CC3)C(=O)C
SMILESOpenEye OEToolkits3.1.0.0CC1CN(CC(N1C(=O)CCl)C)C(=O)C(c2ccc(cc2)Cl)C3CCN(CC3)C(=O)C

259987

PDB entries from 2026-09-23

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