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

IZJ

Summary
Name:methyl 3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzoate
Formula:C15 H14 Cl N5 O2
Formal charge:0
Formula weight:331.757 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52methyl 3-{[2-chloro-6-(methylamino)-9H-purin-9-yl]methyl}benzoate
OpenEye OEToolkits2.0.7methyl 3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(OC)c1cccc(c1)Cn1cnc2c(nc(Cl)nc21)NC
InChIInChI1.06InChI=1S/C15H14ClN5O2/c1-17-12-11-13(20-15(16)19-12)21(8-18-11)7-9-4-3-5-10(6-9)14(22)23-2/h3-6,8H,7H2,1-2H3,(H,17,19,20)
InChIKeyInChI1.06XVYLJBSLJNNBSX-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CNc1nc(Cl)nc2n(Cc3cccc(c3)C(=O)OC)cnc12
SMILESCACTVS3.385CNc1nc(Cl)nc2n(Cc3cccc(c3)C(=O)OC)cnc12
SMILES_CANONICALOpenEye OEToolkits2.0.7CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)C(=O)OC
SMILESOpenEye OEToolkits2.0.7CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)C(=O)OC

225946

PDB entries from 2024-10-09

PDB statisticsPDBj update infoContact PDBjnumon