Chemical Components in the PDB

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KX8 : Summary

Code

KX8

One-letter code

X

Molecule name

4-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]butanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]butanoic acid

Formula

C21 H19 Cl2 N3 O3

Formal charge

0

Molecular weight

432.3 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)CCCn1cc(C(=O)NCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CNC(=O)c2cn(nc2c3ccc(c(c3)Cl)Cl)CCCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCCn1cc(C(=O)NCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CNC(=O)c2cn(nc2c3ccc(c(c3)Cl)Cl)CCCC(=O)O

IUPAC InChI

InChI=1S/C21H19Cl2N3O3/c22-17-9-8-15(11-18(17)23)20-16(13-26(25-20)10-4-7-19(27)28)21(29)24-12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,13H,4,7,10,12H2,(H,24,29)(H,27,28)

IUPAC InChI key

OVYIHVKAGNTCMO-UHFFFAOYSA-N
KX8

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-02

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned