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SummaryGeometryRelated PDB entries

A1JAE

Summary
Name:~{N}-[2-chloranyl-3-[2-chloranyl-3-[4-[[[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]amino]methyl]-3-methoxy-phenyl]phenyl]phenyl]-5-[[[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]amino]methyl]pyridine-2-carboxamide
Formula:C35 H40 Cl2 N4 O8
Formal charge:0
Formula weight:715.62 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}-[2-chloranyl-3-[2-chloranyl-3-[4-[[[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]amino]methyl]-3-methoxy-phenyl]phenyl]phenyl]-5-[[[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]amino]methyl]pyridine-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C35H40Cl2N4O8/c1-49-30-12-23(9-10-24(30)15-40-35(19-45,20-46)21-47)25-4-2-5-26(31(25)36)27-6-3-7-28(32(27)37)41-33(48)29-11-8-22(13-38-29)14-39-34(16-42,17-43)18-44/h2-13,39-40,42-47H,14-21H2,1H3,(H,41,48)
InChIKeyInChI1.06MMYCKRBDDQKLBL-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc(ccc1CNC(CO)(CO)CO)c2cccc(c2Cl)c3cccc(NC(=O)c4ccc(CNC(CO)(CO)CO)cn4)c3Cl
SMILESCACTVS3.385COc1cc(ccc1CNC(CO)(CO)CO)c2cccc(c2Cl)c3cccc(NC(=O)c4ccc(CNC(CO)(CO)CO)cn4)c3Cl
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1cc(ccc1CNC(CO)(CO)CO)c2cccc(c2Cl)c3cccc(c3Cl)NC(=O)c4ccc(cn4)CNC(CO)(CO)CO
SMILESOpenEye OEToolkits2.0.7COc1cc(ccc1CNC(CO)(CO)CO)c2cccc(c2Cl)c3cccc(c3Cl)NC(=O)c4ccc(cn4)CNC(CO)(CO)CO

250835

PDB entries from 2026-03-18

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