Chemical Components in the PDB

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KJ2 : Summary

Code

KJ2

One-letter code

X

Molecule name

4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLOROBENZENE-1,3-DIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 4-{4-[4-(3-aminopropoxy)phenyl]-1H-pyrazol-5-yl}-6-chlorobenzene-1,3-diol
OpenEye OEToolkits 1.5.0 4-[4-[4-(3-aminopropoxy)phenyl]-2H-pyrazol-3-yl]-6-chloro-benzene-1,3-diol

Formula

C18 H18 Cl N3 O3

Formal charge

0

Molecular weight

359.807 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc3c(O)cc(O)c(c1c(cnn1)c2ccc(OCCCN)cc2)c3
SMILES CACTVS 3.341 NCCCOc1ccc(cc1)c2cn[nH]c2c3cc(Cl)c(O)cc3O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2cn[nH]c2c3cc(c(cc3O)O)Cl)OCCCN
Canonical SMILES CACTVS 3.341 NCCCOc1ccc(cc1)c2cn[nH]c2c3cc(Cl)c(O)cc3O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2cn[nH]c2c3cc(c(cc3O)O)Cl)OCCCN

IUPAC InChI

InChI=1S/C18H18ClN3O3/c19-15-8-13(16(23)9-17(15)24)18-14(10-21-22-18)11-2-4-12(5-3-11)25-7-1-6-20/h2-5,8-10,23-24H,1,6-7,20H2,(H,21,22)

IUPAC InChI key

XDDGJOIYZAMLBW-UHFFFAOYSA-N
KJ2

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-05-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned