Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

07J

Summary
Name:3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea
Synonyms:BGJ398
Formula:C26 H31 Cl2 N7 O3
Formal charge:0
Formula weight:560.475 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea
OpenEye OEToolkits1.7.23-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]-1-[6-[[4-(4-ethylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1-methyl-urea

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1c(OC)cc(OC)c(Cl)c1NC(=O)N(c2ncnc(c2)Nc4ccc(N3CCN(CC)CC3)cc4)C
InChIInChI1.03InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31)
InChIKeyInChI1.03QADPYRIHXKWUSV-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370CCN1CCN(CC1)c2ccc(Nc3cc(ncn3)N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)cc2
SMILESCACTVS3.370CCN1CCN(CC1)c2ccc(Nc3cc(ncn3)N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)cc2
SMILES_CANONICALOpenEye OEToolkits1.7.2CCN1CCN(CC1)c2ccc(cc2)Nc3cc(ncn3)N(C)C(=O)Nc4c(c(cc(c4Cl)OC)OC)Cl
SMILESOpenEye OEToolkits1.7.2CCN1CCN(CC1)c2ccc(cc2)Nc3cc(ncn3)N(C)C(=O)Nc4c(c(cc(c4Cl)OC)OC)Cl

221371

PDB entries from 2024-06-19

PDB statisticsPDBj update infoContact PDBjnumon