Chemical Components in the PDB

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84F : Summary

Code

84F

One-letter code

X

Molecule name

(3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (3~{S},4~{R})-4-(4-methoxy-3-oxidanyl-phenyl)-3-methyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

Formula

C20 H23 N O6

Formal charge

0

Molecular weight

373.4 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1O)[CH]2[CH](C)C(=O)N2c3cc(OC)c(OC)c(OC)c3
SMILES OpenEye OEToolkits 2.0.6 CC1C(N(C1=O)c2cc(c(c(c2)OC)OC)OC)c3ccc(c(c3)O)OC
Canonical SMILES CACTVS 3.385 COc1ccc(cc1O)[C@H]2[C@H](C)C(=O)N2c3cc(OC)c(OC)c(OC)c3
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H]1[C@@H](N(C1=O)c2cc(c(c(c2)OC)OC)OC)c3ccc(c(c3)O)OC

IUPAC InChI

InChI=1S/C20H23NO6/c1-11-18(12-6-7-15(24-2)14(22)8-12)21(20(11)23)13-9-16(25-3)19(27-5)17(10-13)26-4/h6-11,18,22H,1-5H3/t11-,18+/m0/s1

IUPAC InChI key

KLFAJLHIJQPMNJ-BBATYDOGSA-N
84F

wwPDB Information

Atom count

50 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-13

Last modified at

2017-12-15

Status

Released

Obsoleted

Not Assigned