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

7K9

Summary
Name:N,N'-(butane-1,4-diyl)bis(N-{3-[(2,3-dihydroxybenzene-1-carbonyl)amino]propyl}-2,3-dihydroxybenzamide)
Formula:C38 H42 N4 O12
Formal charge:0
Formula weight:746.76 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N,N'-(butane-1,4-diyl)bis(N-{3-[(2,3-dihydroxybenzene-1-carbonyl)amino]propyl}-2,3-dihydroxybenzamide)
OpenEye OEToolkits2.0.6~{N}-[3-[[2,3-bis(oxidanyl)phenyl]carbonyl-[4-[[2,3-bis(oxidanyl)phenyl]carbonyl-[3-[[2,3-bis(oxidanyl)phenyl]carbonylamino]propyl]amino]butyl]amino]propyl]-2,3-bis(oxidanyl)benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(N(C(c1cccc(c1O)O)=O)CCCCN(C(c2cccc(c2O)O)=O)CCCNC(c3cccc(c3O)O)=O)CCNC(c4cccc(O)c4O)=O
InChIInChI1.03InChI=1S/C38H42N4O12/c43-27-13-3-9-23(31(27)47)35(51)39-17-7-21-41(37(53)25-11-5-15-29(45)33(25)49)19-1-2-20-42(38(54)26-12-6-16-30(46)34(26)50)22-8-18-40-36(52)24-10-4-14-28(44)32(24)48/h3-6,9-16,43-50H,1-2,7-8,17-22H2,(H,39,51)(H,40,52)
InChIKeyInChI1.03WNIXXCINEMCWIS-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Oc1cccc(C(=O)NCCCN(CCCCN(CCCNC(=O)c2cccc(O)c2O)C(=O)c3cccc(O)c3O)C(=O)c4cccc(O)c4O)c1O
SMILESCACTVS3.385Oc1cccc(C(=O)NCCCN(CCCCN(CCCNC(=O)c2cccc(O)c2O)C(=O)c3cccc(O)c3O)C(=O)c4cccc(O)c4O)c1O
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(c(c(c1)O)O)C(=O)NCCCN(CCCCN(CCCNC(=O)c2cccc(c2O)O)C(=O)c3cccc(c3O)O)C(=O)c4cccc(c4O)O
SMILESOpenEye OEToolkits2.0.6c1cc(c(c(c1)O)O)C(=O)NCCCN(CCCCN(CCCNC(=O)c2cccc(c2O)O)C(=O)c3cccc(c3O)O)C(=O)c4cccc(c4O)O

218853

PDB entries from 2024-04-24

PDB statisticsPDBj update infoContact PDBjnumon