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SummaryGeometryRelated PDB entries

ZXU

Summary
Name:N-(3-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl]oxy}propyl)-Nalpha-[(2E)-3-(3,4-dihydroxyphenyl )prop-2-enoyl]-L-tyrosinamide
Synonyms:synthetic Montbretin A analogue
Formula:C36 H32 N2 O12
Formal charge:0
Formula weight:684.645 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-(3-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl]oxy}propyl)-Nalpha-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-L-tyrosinamide
OpenEye OEToolkits2.0.7(2~{S})-~{N}-[3-[2-[3,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)-4-oxidanylidene-chromen-3-yl]oxypropyl]-2-[[(~{E})-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N(C(C(=O)NCCCOC=1C(=O)c3c(OC=1c2ccc(c(c2)O)O)cc(cc3O)O)Cc4ccc(cc4)O)C(=O)[C@H]=[C@H]c5ccc(c(c5)O)O
InChIInChI1.03InChI=1S/C36H32N2O12/c39-22-7-2-19(3-8-22)14-24(38-31(46)11-5-20-4-9-25(41)27(43)15-20)36(48)37-12-1-13-49-35-33(47)32-29(45)17-23(40)18-30(32)50-34(35)21-6-10-26(42)28(44)16-21/h2-11,15-18,24,39-45H,1,12-14H2,(H,37,48)(H,38,46)/b11-5+/t24-/m0/s1
InChIKeyInChI1.03IRVRXEMGBYHLMY-REHZOHHSSA-N
SMILES_CANONICALCACTVS3.385Oc1ccc(C[C@H](NC(=O)/C=C/c2ccc(O)c(O)c2)C(=O)NCCCOC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)cc1
SMILESCACTVS3.385Oc1ccc(C[CH](NC(=O)C=Cc2ccc(O)c(O)c2)C(=O)NCCCOC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1C[C@@H](C(=O)NCCCOC2=C(Oc3cc(cc(c3C2=O)O)O)c4ccc(c(c4)O)O)NC(=O)/C=C/c5ccc(c(c5)O)O)O
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1CC(C(=O)NCCCOC2=C(Oc3cc(cc(c3C2=O)O)O)c4ccc(c(c4)O)O)NC(=O)C=Cc5ccc(c(c5)O)O)O

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PDB entries from 2024-07-17

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