Chemical Components in the PDB

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JR7 : Summary

Code

JR7

One-letter code

X

Molecule name

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide
OpenEye OEToolkits 2.0.6 ~{N}-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide

Formula

C12 H11 Cl N2 O S

Formal charge

0

Molecular weight

266.747 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C)C(=O)Nc1scc(n1)c2ccc(Cl)cc2
SMILES CACTVS 3.385 CCC(=O)Nc1scc(n1)c2ccc(Cl)cc2
SMILES OpenEye OEToolkits 2.0.6 CCC(=O)Nc1nc(cs1)c2ccc(cc2)Cl
Canonical SMILES CACTVS 3.385 CCC(=O)Nc1scc(n1)c2ccc(Cl)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)Nc1nc(cs1)c2ccc(cc2)Cl

IUPAC InChI

InChI=1S/C12H11ClN2OS/c1-2-11(16)15-12-14-10(7-17-12)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,15,16)

IUPAC InChI key

NRCYQWNSXCXBPN-UHFFFAOYSA-N
JR7

wwPDB Information

Atom count

28 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-18

Last modified at

2019-02-15

Status

Released

Obsoleted

Not Assigned