Chemical Components in the PDB

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EF2 : Summary

Code

EF2

One-letter code

X

Molecule name

S-Thalidomide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(3S)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits 1.9.2 2-[(3S)-2,6-bis(oxidanylidene)piperidin-3-yl]isoindole-1,3-dione

Formula

C13 H10 N2 O4

Formal charge

0

Molecular weight

258.229 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC(=O)CCC1N3C(=O)c2ccccc2C3=O
SMILES CACTVS 3.385 O=C1CC[CH](N2C(=O)c3ccccc3C2=O)C(=O)N1
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)C(=O)N(C2=O)C3CCC(=O)NC3=O
Canonical SMILES CACTVS 3.385 O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)C(=O)N(C2=O)[C@H]3CCC(=O)NC3=O

IUPAC InChI

InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m0/s1

IUPAC InChI key

UEJJHQNACJXSKW-VIFPVBQESA-N
EF2

wwPDB Information

Atom count

29 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-05

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned