Chemical Components in the PDB

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JUX : Summary

Code

JUX

One-letter code

X

Molecule name

N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-[(6-phenylpyridazin-3-yl)sulfanyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-[(6-phenylpyridazin-3-yl)sulfanyl]acetamide
OpenEye OEToolkits 2.0.7 ~{N}-cyclopropyl-~{N}-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanyl-ethanamide

Formula

C19 H18 N4 O S2

Formal charge

0

Molecular weight

382.502 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(CSc1ccc(nn1)c1ccccc1)N(C1CC1)c1nc(C)cs1
SMILES CACTVS 3.385 Cc1csc(n1)N(C2CC2)C(=O)CSc3ccc(nn3)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 Cc1csc(n1)N(C2CC2)C(=O)CSc3ccc(nn3)c4ccccc4
Canonical SMILES CACTVS 3.385 Cc1csc(n1)N(C2CC2)C(=O)CSc3ccc(nn3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1csc(n1)N(C2CC2)C(=O)CSc3ccc(nn3)c4ccccc4

IUPAC InChI

InChI=1S/C19H18N4OS2/c1-13-11-26-19(20-13)23(15-7-8-15)18(24)12-25-17-10-9-16(21-22-17)14-5-3-2-4-6-14/h2-6,9-11,15H,7-8,12H2,1H3

IUPAC InChI key

DPONSKCACOZTGN-UHFFFAOYSA-N
JUX

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-02

Last modified at

2022-06-24

Status

Released

Obsoleted

Not Assigned