Chemical Components in the PDB

pdbe.org/chem
spacer

0SR : Summary

Code

0SR

One-letter code

X

Molecule name

1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(morpholin-4-yl)propyl]urea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(morpholin-4-yl)propyl]urea
OpenEye OEToolkits 1.7.6 1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-(3-morpholin-4-ylpropyl)urea

Formula

C22 H33 N5 O2

Formal charge

0

Molecular weight

399.53 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)NCCCN3CCOCC3
SMILES CACTVS 3.370 Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCN3CCOCC3)C(C)(C)C
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCCN3CCOCC3
Canonical SMILES CACTVS 3.370 Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCN3CCOCC3)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCCN3CCOCC3

IUPAC InChI

InChI=1S/C22H33N5O2/c1-17-6-8-18(9-7-17)27-20(16-19(25-27)22(2,3)4)24-21(28)23-10-5-11-26-12-14-29-15-13-26/h6-9,16H,5,10-15H2,1-4H3,(H2,23,24,28)

IUPAC InChI key

LCMQASKUJYHHDV-UHFFFAOYSA-N
0SR

wwPDB Information

Atom count

62 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-24

Last modified at

2013-04-26

Status

Released

Obsoleted

Not Assigned