Chemical Components in the PDB

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3Z8 : Summary

Code

3Z8

One-letter code

X

Molecule name

7-chloro-3,4-dihydroisoquinolin-1(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 7-chloro-3,4-dihydroisoquinolin-1(2H)-one
OpenEye OEToolkits 1.9.2 7-chloranyl-3,4-dihydro-2H-isoquinolin-1-one

Formula

C9 H8 Cl N O

Formal charge

0

Molecular weight

181.619 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc2ccc1c(C(=O)NCC1)c2
SMILES CACTVS 3.385 Clc1ccc2CCNC(=O)c2c1
SMILES OpenEye OEToolkits 1.9.2 c1cc2c(cc1Cl)C(=O)NCC2
Canonical SMILES CACTVS 3.385 Clc1ccc2CCNC(=O)c2c1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc2c(cc1Cl)C(=O)NCC2

IUPAC InChI

InChI=1S/C9H8ClNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-2,5H,3-4H2,(H,11,12)

IUPAC InChI key

NMZRTRAYSHQMPR-UHFFFAOYSA-N
3Z8

wwPDB Information

Atom count

20 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-12-11

Last modified at

2015-03-20

Status

Released

Obsoleted

Not Assigned