Chemical Components in the PDB

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EC3 : Summary

Code

EC3

One-letter code

X

Molecule name

1-[(5-chloranyl-8-oxidanyl-quinolin-7-yl)methyl]pyrrolidin-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[(5-chloranyl-8-oxidanyl-quinolin-7-yl)methyl]pyrrolidin-2-one

Formula

C14 H13 Cl N2 O2

Formal charge

0

Molecular weight

276.718 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1c(CN2CCCC2=O)cc(Cl)c3cccnc13
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc(c(c2nc1)O)CN3CCCC3=O)Cl
Canonical SMILES CACTVS 3.385 Oc1c(CN2CCCC2=O)cc(Cl)c3cccnc13
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc(c(c2nc1)O)CN3CCCC3=O)Cl

IUPAC InChI

InChI=1S/C14H13ClN2O2/c15-11-7-9(8-17-6-2-4-12(17)18)14(19)13-10(11)3-1-5-16-13/h1,3,5,7,19H,2,4,6,8H2

IUPAC InChI key

YWICHOLVOTVAMW-UHFFFAOYSA-N
EC3

wwPDB Information

Atom count

32 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-10

Last modified at

2020-12-04

Status

Released

Obsoleted

Not Assigned