Chemical Components in the PDB

pdbe.org/chem
spacer

095 : Summary

Code

095

One-letter code

X

Molecule name

tetrahydro-2H-pyran-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 tetrahydro-2H-pyran-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
OpenEye OEToolkits 1.7.2 oxan-4-yl (2'R,3S)-2-oxidanylidenespiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

Formula

C17 H20 N2 O4

Formal charge

0

Molecular weight

316.352 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC1CCOCC1)C4NCC3(c2ccccc2NC3=O)C4
SMILES CACTVS 3.370 O=C(OC1CCOCC1)[CH]2C[C]3(CN2)C(=O)Nc4ccccc34
SMILES OpenEye OEToolkits 1.7.2 c1ccc2c(c1)C3(CC(NC3)C(=O)OC4CCOCC4)C(=O)N2
Canonical SMILES CACTVS 3.370 O=C(OC1CCOCC1)[C@H]2C[C@]3(CN2)C(=O)Nc4ccccc34
Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)OC4CCOCC4)C(=O)N2

IUPAC InChI

InChI=1S/C17H20N2O4/c20-15(23-11-5-7-22-8-6-11)14-9-17(10-18-14)12-3-1-2-4-13(12)19-16(17)21/h1-4,11,14,18H,5-10H2,(H,19,21)/t14-,17-/m1/s1

IUPAC InChI key

HIOAPSYSJQPIRC-RHSMWYFYSA-N
095

wwPDB Information

Atom count

43 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-01

Last modified at

2012-04-13

Status

Released

Obsoleted

Not Assigned