Chemical Components in the PDB

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0YH : Summary

Code

0YH

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(4-methoxy-2-methylphenyl)-1H-pyrazol-5-yl]urea
OpenEye OEToolkits 1.7.6 1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[3-(4-methoxy-2-methyl-phenyl)-1H-pyrazol-5-yl]urea

Formula

C26 H30 N6 O2

Formal charge

0

Molecular weight

458.555 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)Nc3cc(nn3)c4c(cc(OC)cc4)C
SMILES CACTVS 3.370 COc1ccc(c(C)c1)c2cc([nH]n2)NC(=O)Nc3cc(nn3c4ccc(C)cc4)C(C)(C)C
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cc(n[nH]3)c4ccc(cc4C)OC
Canonical SMILES CACTVS 3.370 COc1ccc(c(C)c1)c2cc([nH]n2)NC(=O)Nc3cc(nn3c4ccc(C)cc4)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cc(n[nH]3)c4ccc(cc4C)OC

IUPAC InChI

InChI=1S/C26H30N6O2/c1-16-7-9-18(10-8-16)32-24(15-22(31-32)26(3,4)5)28-25(33)27-23-14-21(29-30-23)20-12-11-19(34-6)13-17(20)2/h7-15H,1-6H3,(H3,27,28,29,30,33)

IUPAC InChI key

LATBWIWKSPOPNK-UHFFFAOYSA-N
0YH

wwPDB Information

Atom count

64 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-13

Last modified at

2012-11-23

Status

Released

Obsoleted

Not Assigned