Chemical Components in the PDB

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Y70 : Summary

Code

Y70

One-letter code

X

Molecule name

S-Pomalidomide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-amino-2-[(3S)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits 1.9.2 4-azanyl-2-[(3S)-2,6-bis(oxidanylidene)piperidin-3-yl]isoindole-1,3-dione

Formula

C13 H11 N3 O4

Formal charge

0

Molecular weight

273.244 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC(=O)CCC1N3C(=O)c2cccc(c2C3=O)N
SMILES CACTVS 3.385 Nc1cccc2C(=O)N([CH]3CCC(=O)NC3=O)C(=O)c12
SMILES OpenEye OEToolkits 1.9.2 c1cc2c(c(c1)N)C(=O)N(C2=O)C3CCC(=O)NC3=O
Canonical SMILES CACTVS 3.385 Nc1cccc2C(=O)N([C@H]3CCC(=O)NC3=O)C(=O)c12
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc2c(c(c1)N)C(=O)N(C2=O)[C@H]3CCC(=O)NC3=O

IUPAC InChI

InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)/t8-/m0/s1

IUPAC InChI key

UVSMNLNDYGZFPF-QMMMGPOBSA-N
Y70

wwPDB Information

Atom count

31 (20 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