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

XR1

Summary
Name:6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
Formula:C29 H28 Cl N7 O S
Formal charge:0
Formula weight:558.097 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits1.7.66-[2-chloranyl-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrido[2,3-d]pyrimidin-7-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C3N(c4nc(ncc4C=C3c2c(Cl)cc(c1scnc1)cc2)Nc6ccc(N5CCN(C)CC5)cc6)CC
InChIInChI1.03InChI=1S/C29H28ClN7OS/c1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36/h4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34)
InChIKeyInChI1.03DHUJCQOUWQMVCG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370CCN1C(=O)C(=Cc2cnc(Nc3ccc(cc3)N4CCN(C)CC4)nc12)c5ccc(cc5Cl)c6scnc6
SMILESCACTVS3.370CCN1C(=O)C(=Cc2cnc(Nc3ccc(cc3)N4CCN(C)CC4)nc12)c5ccc(cc5Cl)c6scnc6
SMILES_CANONICALOpenEye OEToolkits1.7.6CCN1c2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)C)C=C(C1=O)c5ccc(cc5Cl)c6cncs6
SMILESOpenEye OEToolkits1.7.6CCN1c2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)C)C=C(C1=O)c5ccc(cc5Cl)c6cncs6

225946

数据于2024-10-09公开中

PDB statisticsPDBj update infoContact PDBjnumon