Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryPCM/PTMRelated PDB entries

A1CT3

Summary
Name:(2R)-1-[(3R,5S)-4-(chloroacetyl)-3,5-dimethylpiperazin-1-yl]-2-(4-chlorophenyl)-2-[1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]ethan-1-one
Formula:C26 H33 Cl2 N5 O3
Formal charge:0
Formula weight:534.478 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(2R)-1-[(3R,5S)-4-(chloroacetyl)-3,5-dimethylpiperazin-1-yl]-2-(4-chlorophenyl)-2-[1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]ethan-1-one
OpenEye OEToolkits3.1.0.0(2~{R})-1-[(3~{S},5~{R})-4-(2-chloranylethanoyl)-3,5-dimethyl-piperazin-1-yl]-2-(4-chlorophenyl)-2-[1-(1-methylpyrazol-4-yl)carbonylpiperidin-4-yl]ethanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(N1CCC(CC1)C(c1ccc(Cl)cc1)C(=O)N1CC(C)N(C(=O)CCl)C(C)C1)c1cn(C)nc1
InChIInChI1.06InChI=1S/C26H33Cl2N5O3/c1-17-14-32(15-18(2)33(17)23(34)12-27)26(36)24(19-4-6-22(28)7-5-19)20-8-10-31(11-9-20)25(35)21-13-29-30(3)16-21/h4-7,13,16-18,20,24H,8-12,14-15H2,1-3H3/t17-,18+,24-/m0/s1
InChIKeyInChI1.06KNAUJPUATJEHHU-RHGYRFJNSA-N
SMILES_CANONICALCACTVS3.385C[C@@H]1CN(C[C@H](C)N1C(=O)CCl)C(=O)[C@H](C2CCN(CC2)C(=O)c3cnn(C)c3)c4ccc(Cl)cc4
SMILESCACTVS3.385C[CH]1CN(C[CH](C)N1C(=O)CCl)C(=O)[CH](C2CCN(CC2)C(=O)c3cnn(C)c3)c4ccc(Cl)cc4
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)c4cnn(c4)C
SMILESOpenEye OEToolkits3.1.0.0CC1CN(CC(N1C(=O)CCl)C)C(=O)C(c2ccc(cc2)Cl)C3CCN(CC3)C(=O)c4cnn(c4)C

259351

PDB entries from 2026-09-09

PDB statisticsPDBj update infoContact PDBjnumon