Chemical Components in the PDB

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WCI : Summary

Code

WCI

One-letter code

X

Molecule name

N-(3,4-dichlorophenyl)-2-(1H-pyrazol-1-yl)acetamide

Systematic names

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

Formula

C11 H9 Cl2 N3 O

Formal charge

0

Molecular weight

270.115 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccc(Cl)c(Cl)c1)Cn1cccn1
SMILES CACTVS 3.385 Clc1ccc(NC(=O)Cn2cccn2)cc1Cl
SMILES OpenEye OEToolkits 2.0.7 c1cnn(c1)CC(=O)Nc2ccc(c(c2)Cl)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc(NC(=O)Cn2cccn2)cc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cnn(c1)CC(=O)Nc2ccc(c(c2)Cl)Cl

IUPAC InChI

InChI=1S/C11H9Cl2N3O/c12-9-3-2-8(6-10(9)13)15-11(17)7-16-5-1-4-14-16/h1-6H,7H2,(H,15,17)

IUPAC InChI key

OJNBQDXTZKXOOH-UHFFFAOYSA-N
WCI

wwPDB Information

Atom count

26 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned