Chemical Components in the PDB

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22T : Summary

Code

22T

One-letter code

X

Molecule name

7-chloranyl-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 7-chloro-6-[(3S)-pyrrolidin-3-yloxy]isoquinolin-1(2H)-one
OpenEye OEToolkits 1.9.2 7-chloranyl-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one

Formula

C13 H13 Cl N2 O2

Formal charge

0

Molecular weight

264.708 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3NC=Cc2cc(OC1CCNC1)c(Cl)cc23
SMILES CACTVS 3.385 Clc1cc2C(=O)NC=Cc2cc1O[CH]3CCNC3
SMILES OpenEye OEToolkits 1.9.2 c1c2c(cc(c1OC3CCNC3)Cl)C(=O)NC=C2
Canonical SMILES CACTVS 3.385 Clc1cc2C(=O)NC=Cc2cc1O[C@H]3CCNC3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1c2c(cc(c1O[C@H]3CCNC3)Cl)C(=O)NC=C2

IUPAC InChI

InChI=1S/C13H13ClN2O2/c14-11-6-10-8(1-4-16-13(10)17)5-12(11)18-9-2-3-15-7-9/h1,4-6,9,15H,2-3,7H2,(H,16,17)/t9-/m0/s1

IUPAC InChI key

CHDOJNHHXLLFJK-VIFPVBQESA-N
22T

wwPDB Information

Atom count

31 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-05

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned