Chemical Components in the PDB

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8W7 : Summary

Code

8W7

One-letter code

X

Molecule name

(3S)-3-[4-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-[4-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione
OpenEye OEToolkits 2.0.6 (3~{S})-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxidanylidene-1~{H}-isoindol-2-yl]piperidine-2,6-dione

Formula

C25 H27 N3 O5

Formal charge

0

Molecular weight

449.499 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(c2c(c1)C(N(C2)C3C(NC(CC3)=O)=O)=O)OCc5ccc(CN4CCOCC4)cc5
SMILES CACTVS 3.385 O=C1CC[CH](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1
SMILES OpenEye OEToolkits 2.0.6 c1cc2c(c(c1)OCc3ccc(cc3)CN4CCOCC4)CN(C2=O)C5CCC(=O)NC5=O
Canonical SMILES CACTVS 3.385 O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2c(c(c1)OCc3ccc(cc3)CN4CCOCC4)CN(C2=O)[C@H]5CCC(=O)NC5=O

IUPAC InChI

InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1

IUPAC InChI key

IXZOHGPZAQLIBH-NRFANRHFSA-N
8W7

wwPDB Information

Atom count

60 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-08

Last modified at

2017-04-28

Status

Released

Obsoleted

Not Assigned