Chemical Components in the PDB

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CP8 : Summary

Code

CP8

One-letter code

X

Molecule name

2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL) ETHYL-4-(4'-ETHOXY [1,1'-BIPHENYL]-4-YL)-4-OXOBUTANOIC ACID

Synonyms

CP-271485
(6R)-4-BENZYL-6-(1-METHYL-2,2-DIOXIDO-1,3-DIHYDRO-2,1-BENZISOTHIAZOL-5-YL)MORPHOLIN-3-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (6S)-4-benzyl-6-(1-methyl-2,2-dioxido-1,3-dihydro-2,1-benzisothiazol-5-yl)morpholin-3-one
OpenEye OEToolkits 1.5.0 (6S)-6-[(1R)-1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl]-4-(phenylmethyl)morpholin-3-one

Formula

C19 H20 N2 O4 S

Formal charge

0

Molecular weight

372.438 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2N(Cc1ccccc1)CC(OC2)c3cc4c(cc3)N(C)S(=O)(=O)C4
SMILES CACTVS 3.341 CN1c2ccc(cc2C[S]1(=O)=O)[CH]3CN(Cc4ccccc4)C(=O)CO3
SMILES OpenEye OEToolkits 1.5.0 CN1c2ccc(cc2CS1(=O)=O)C3CN(C(=O)CO3)Cc4ccccc4
Canonical SMILES CACTVS 3.341 CN1c2ccc(cc2C[S]1(=O)=O)[C@H]3CN(Cc4ccccc4)C(=O)CO3
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N@@]1c2ccc(cc2CS1(=O)=O)[C@H]3CN(C(=O)CO3)Cc4ccccc4

IUPAC InChI

InChI=1S/C19H20N2O4S/c1-20-17-8-7-15(9-16(17)13-26(20,23)24)18-11-21(19(22)12-25-18)10-14-5-3-2-4-6-14/h2-9,18H,10-13H2,1H3/t18-/m1/s1

IUPAC InChI key

CIUMOGWIMXNXSQ-GOSISDBHSA-N
CP8

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-12-10

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned