Chemical Components in the PDB

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93X : Summary

Code

93X

One-letter code

X

Molecule name

(3~{R},4~{R})-3-(hydroxymethyl)-4-(4-methoxy-3-oxidanyl-phenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

Systematic names

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

Formula

C20 H23 N O7

Formal charge

0

Molecular weight

389.399 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1O)[CH]2[CH](CO)C(=O)N2c3cc(OC)c(OC)c(OC)c3
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1O)C2C(C(=O)N2c3cc(c(c(c3)OC)OC)OC)CO
Canonical SMILES CACTVS 3.385 COc1ccc(cc1O)[C@H]2[C@H](CO)C(=O)N2c3cc(OC)c(OC)c(OC)c3
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1O)[C@H]2[C@@H](C(=O)N2c3cc(c(c(c3)OC)OC)OC)CO

IUPAC InChI

InChI=1S/C20H23NO7/c1-25-15-6-5-11(7-14(15)23)18-13(10-22)20(24)21(18)12-8-16(26-2)19(28-4)17(9-12)27-3/h5-9,13,18,22-23H,10H2,1-4H3/t13-,18-/m0/s1

IUPAC InChI key

JJGIUCCUMYQUIO-UGSOOPFHSA-N
93X

wwPDB Information

Atom count

51 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-12

Last modified at

2017-12-29

Status

Released

Obsoleted

Not Assigned