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- ChemComp-ZXU: N-(3-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyra... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZXU
NameName: N-(3-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl]oxy}propyl)-Nalpha-[(2E)-3-(3,4-dihydroxyphenyl
Synonyms: synthetic Montbretin A analogue

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Chemical information

Composition
Formula: C36H32N2O12 / Number of atoms: 82 / Formula weight: 684.645 / Formal charge: 0
Others

6obx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZXU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OBX
History
Create componentMar 22, 2019
Initial releaseFeb 12, 2020
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01N(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
CACTVS 3.385Oc1ccc(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
OpenEye OEToolkits 2.0.7c1cc(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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SMILES CANONICAL

CACTVS 3.385Oc1ccc(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
OpenEye OEToolkits 2.0.7c1cc(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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03IRVRXEMGBYHLMY-REHZOHHSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(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 OEToolkits 2.0.7(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

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PDB entries

Showing all 1 items

PDB-6obx:
Montbretin A analogue M10-MbA in complex with Human pancreatic alpha-amylase

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