Chemical Components in the PDB

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MJR : Summary

Code

MJR

One-letter code

X

Molecule name

2-(3-chlorophenyl)-N-(3-methyl-1H-pyrazol-4-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(3-chlorophenyl)-N-(3-methyl-1H-pyrazol-4-yl)acetamide
OpenEye OEToolkits 2.0.7 2-(3-chlorophenyl)-~{N}-(3-methyl-1~{H}-pyrazol-4-yl)ethanamide

Formula

C12 H12 Cl N3 O

Formal charge

0

Molecular weight

249.696 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1c[NH]nc1C)Cc1cccc(Cl)c1
SMILES CACTVS 3.385 Cc1n[nH]cc1NC(=O)Cc2cccc(Cl)c2
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c[nH]n1)NC(=O)Cc2cccc(c2)Cl
Canonical SMILES CACTVS 3.385 Cc1n[nH]cc1NC(=O)Cc2cccc(Cl)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c[nH]n1)NC(=O)Cc2cccc(c2)Cl

IUPAC InChI

InChI=1S/C12H12ClN3O/c1-8-11(7-14-16-8)15-12(17)6-9-3-2-4-10(13)5-9/h2-5,7H,6H2,1H3,(H,14,16)(H,15,17)

IUPAC InChI key

YSMRCXUJRFLNNU-UHFFFAOYSA-N
MJR

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-16

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned