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OZC : Summary

Code

OZC

One-letter code

X

Molecule name

(3S)-3-(4-chlorophenyl)-1-(isoquinolin-4-yl)piperidin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-(4-chlorophenyl)-1-(isoquinolin-4-yl)piperidin-2-one
OpenEye OEToolkits 2.0.7 (3~{S})-3-(4-chlorophenyl)-1-isoquinolin-4-yl-piperidin-2-one

Formula

C20 H17 Cl N2 O

Formal charge

0

Molecular weight

336.815 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(cc1)C1CCCN(c2cncc3ccccc23)C1=O
SMILES CACTVS 3.385 Clc1ccc(cc1)[CH]2CCCN(C2=O)c3cncc4ccccc34
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cncc2N3CCCC(C3=O)c4ccc(cc4)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc(cc1)[C@@H]2CCCN(C2=O)c3cncc4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cncc2N3CCC[C@H](C3=O)c4ccc(cc4)Cl

IUPAC InChI

InChI=1S/C20H17ClN2O/c21-16-9-7-14(8-10-16)18-6-3-11-23(20(18)24)19-13-22-12-15-4-1-2-5-17(15)19/h1-2,4-5,7-10,12-13,18H,3,6,11H2/t18-/m0/s1

IUPAC InChI key

SHKWJYBWRXZSMY-SFHVURJKSA-N
OZC

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-18

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned