Chemical Components in the PDB

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9ET : Summary

Code

9ET

One-letter code

X

Molecule name

Murrayamine-I

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [(3~{R})-3,5-dimethyl-9-oxidanyl-11~{H}-pyrano[3,2-a]carbazol-3-yl]methyl ethanoate

Formula

C20 H19 N O4

Formal charge

0

Molecular weight

337.369 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)OC[C]1(C)Oc2c(C)cc3c([nH]c4cc(O)ccc34)c2C=C1
SMILES OpenEye OEToolkits 2.0.6 Cc1cc2c3ccc(cc3[nH]c2c4c1OC(C=C4)(C)COC(=O)C)O
Canonical SMILES CACTVS 3.385 CC(=O)OC[C@]1(C)Oc2c(C)cc3c([nH]c4cc(O)ccc34)c2C=C1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc2c3ccc(cc3[nH]c2c4c1O[C@@](C=C4)(C)COC(=O)C)O

IUPAC InChI

InChI=1S/C20H19NO4/c1-11-8-16-14-5-4-13(23)9-17(14)21-18(16)15-6-7-20(3,25-19(11)15)10-24-12(2)22/h4-9,21,23H,10H2,1-3H3/t20-/m1/s1

IUPAC InChI key

HGIQTDGMLIBTAD-HXUWFJFHSA-N
9ET

wwPDB Information

Atom count

44 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-15

Last modified at

2018-04-13

Status

Released

Obsoleted

Not Assigned