Chemical Components in the PDB

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0ST : Summary

Code

0ST

One-letter code

X

Molecule name

1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[2-(morpholin-4-yl)ethyl]urea

Systematic names

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

Formula

C21 H31 N5 O2

Formal charge

0

Molecular weight

385.503 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCN1CCOCC1)Nc3cc(nn3c2ccc(cc2)C)C(C)(C)C
SMILES CACTVS 3.370 Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCOCC3)C(C)(C)C
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCN3CCOCC3
Canonical SMILES CACTVS 3.370 Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCOCC3)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCN3CCOCC3

IUPAC InChI

InChI=1S/C21H31N5O2/c1-16-5-7-17(8-6-16)26-19(15-18(24-26)21(2,3)4)23-20(27)22-9-10-25-11-13-28-14-12-25/h5-8,15H,9-14H2,1-4H3,(H2,22,23,27)

IUPAC InChI key

WTTXDKWUUKCBRY-UHFFFAOYSA-N
0ST

wwPDB Information

Atom count

59 (28 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