Chemical Components in the PDB

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U4C : Summary

Code

U4C

One-letter code

X

Molecule name

(2S)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one
OpenEye OEToolkits 2.0.7 (3~{S})-spiro[1,4-dihydroquinoline-3,2'-pyrrolidine]-2-one

Formula

C12 H14 N2 O

Formal charge

0

Molecular weight

202.252 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1Nc2ccccc2CC21CCCN2
SMILES CACTVS 3.385 O=C1Nc2ccccc2C[C]13CCCN3
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)CC3(CCCN3)C(=O)N2
Canonical SMILES CACTVS 3.385 O=C1Nc2ccccc2C[C@@]13CCCN3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C[C@@]3(CCCN3)C(=O)N2

IUPAC InChI

InChI=1S/C12H14N2O/c15-11-12(6-3-7-13-12)8-9-4-1-2-5-10(9)14-11/h1-2,4-5,13H,3,6-8H2,(H,14,15)/t12-/m0/s1

IUPAC InChI key

ABOZUPQQWCLVDB-LBPRGKRZSA-N
U4C

wwPDB Information

Atom count

29 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-29

Last modified at

2023-11-24

Status

Released

Obsoleted

Not Assigned