Chemical Components in the PDB

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7WN : Summary

Code

7WN

One-letter code

X

Molecule name

4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyridazin-3(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyridazin-3(2H)-one
OpenEye OEToolkits 2.0.7 4-chloranyl-2-methyl-5-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyridazin-3-one

Formula

C14 H15 Cl N4 O

Formal charge

0

Molecular weight

290.748 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN1N=CC(Nc2cc3CNCCc3cc2)=C(Cl)C1=O
SMILES CACTVS 3.385 CN1N=CC(=C(Cl)C1=O)Nc2ccc3CCNCc3c2
SMILES OpenEye OEToolkits 2.0.7 CN1C(=O)C(=C(C=N1)Nc2ccc3c(c2)CNCC3)Cl
Canonical SMILES CACTVS 3.385 CN1N=CC(=C(Cl)C1=O)Nc2ccc3CCNCc3c2
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1C(=O)C(=C(C=N1)Nc2ccc3c(c2)CNCC3)Cl

IUPAC InChI

InChI=1S/C14H15ClN4O/c1-19-14(20)13(15)12(8-17-19)18-11-3-2-9-4-5-16-7-10(9)6-11/h2-3,6,8,16,18H,4-5,7H2,1H3

IUPAC InChI key

VZQFJJGIJFKMFN-UHFFFAOYSA-N
7WN

wwPDB Information

Atom count

35 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-23

Last modified at

2022-08-19

Status

Released

Obsoleted

Not Assigned