Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

5EZ : Summary

Code

5EZ

One-letter code

X

Molecule name

7-choro-6-[(3R)-pyrrolidin-3-ylmethoxy]isoquinolin-1(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 7-chloro-6-[(3R)-pyrrolidin-3-ylmethoxy]isoquinolin-1(2H)-one
OpenEye OEToolkits 1.9.2 7-chloranyl-6-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-isoquinolin-1-one

Formula

C14 H15 Cl N2 O2

Formal charge

0

Molecular weight

278.734 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3NC=Cc2cc(OCC1CCNC1)c(Cl)cc23
SMILES CACTVS 3.385 Clc1cc2C(=O)NC=Cc2cc1OC[CH]3CCNC3
SMILES OpenEye OEToolkits 1.9.2 c1c2c(cc(c1OCC3CCNC3)Cl)C(=O)NC=C2
Canonical SMILES CACTVS 3.385 Clc1cc2C(=O)NC=Cc2cc1OC[C@@H]3CCNC3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1c2c(cc(c1OC[C@@H]3CCNC3)Cl)C(=O)NC=C2

IUPAC InChI

InChI=1S/C14H15ClN2O2/c15-12-6-11-10(2-4-17-14(11)18)5-13(12)19-8-9-1-3-16-7-9/h2,4-6,9,16H,1,3,7-8H2,(H,17,18)/t9-/m1/s1

IUPAC InChI key

RCMBOTAAIQVYEO-SECBINFHSA-N
5EZ

wwPDB Information

Atom count

34 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-04

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned