Chemical Components in the PDB

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I47 : Summary

Code

I47

One-letter code

X

Molecule name

2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol
OpenEye OEToolkits 1.5.0 1-[4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl]-2-hydroxy-ethanone

Formula

C20 H20 Cl N5 O2

Formal charge

0

Molecular weight

397.858 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N4CCC(c2nnc(c1ccc(Cl)cc1)c2c3ncncc3)CC4)CO
SMILES CACTVS 3.341 OCC(=O)N1CCC(CC1)c2n[nH]c(c3ccc(Cl)cc3)c2c4ccncn4
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2c(c(n[nH]2)C3CCN(CC3)C(=O)CO)c4ccncn4)Cl
Canonical SMILES CACTVS 3.341 OCC(=O)N1CCC(CC1)c2n[nH]c(c3ccc(Cl)cc3)c2c4ccncn4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2c(c(n[nH]2)C3CCN(CC3)C(=O)CO)c4ccncn4)Cl

IUPAC InChI

InChI=1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25)

IUPAC InChI key

CATQHDWESBRRQA-UHFFFAOYSA-N
I47

wwPDB Information

Atom count

48 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-05-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned