Chemical Components in the PDB

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ZXY : Summary

Code

ZXY

One-letter code

X

Molecule name

N-(3-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl]oxy}propyl)-1-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-L-prolinamide

Synonyms

Montbretin A analogue M06-MbA

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl]oxy}propyl)-1-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-L-prolinamide
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]-1-[(~{E})-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide

Formula

C32 H30 N2 O11

Formal charge

0

Molecular weight

618.587 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N4(C(C(=O)NCCCOC=1C(c3c(OC=1c2ccc(c(c2)O)O)cc(cc3O)O)=O)CCC4)C(=O)[C@H]=[C@H]c5ccc(c(c5)O)O
SMILES CACTVS 3.385 Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)OCCCNC(=O)[CH]4CCCN4C(=O)C=Cc5ccc(O)c(O)c5
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1C=CC(=O)N2CCCC2C(=O)NCCCOC3=C(Oc4cc(cc(c4C3=O)O)O)c5ccc(c(c5)O)O)O)O
Canonical SMILES CACTVS 3.385 Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)OCCCNC(=O)[C@@H]4CCCN4C(=O)/C=C/c5ccc(O)c(O)c5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1/C=C/C(=O)N2CCC[C@H]2C(=O)NCCCOC3=C(Oc4cc(cc(c4C3=O)O)O)c5ccc(c(c5)O)O)O)O

IUPAC InChI

InChI=1S/C32H30N2O11/c35-19-15-25(40)28-26(16-19)45-30(18-6-8-22(37)24(39)14-18)31(29(28)42)44-12-2-10-33-32(43)20-3-1-11-34(20)27(41)9-5-17-4-7-21(36)23(38)13-17/h4-9,13-16,20,35-40H,1-3,10-12H2,(H,33,43)/b9-5+/t20-/m0/s1

IUPAC InChI key

MYJPTGWVMBCTRI-MRSBXDGLSA-N
ZXY

wwPDB Information

Atom count

75 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-25

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned