Chemical Components in the PDB

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9P6 : Summary

Code

9P6

One-letter code

X

Molecule name

2-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-~{N}-(oxan-4-ylmethyl)ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-~{N}-(oxan-4-ylmethyl)ethanamide

Formula

C25 H32 N4 O3 S

Formal charge

0

Molecular weight

468.612 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)c2n(ncc2c3scc(CC(=O)NCC4CCOCC4)n3)C(C)(C)C
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)n1c(c(cn1)c2nc(cs2)CC(=O)NCC3CCOCC3)c4ccc(cc4)OC
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)c2n(ncc2c3scc(CC(=O)NCC4CCOCC4)n3)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)n1c(c(cn1)c2nc(cs2)CC(=O)NCC3CCOCC3)c4ccc(cc4)OC

IUPAC InChI

InChI=1S/C25H32N4O3S/c1-25(2,3)29-23(18-5-7-20(31-4)8-6-18)21(15-27-29)24-28-19(16-33-24)13-22(30)26-14-17-9-11-32-12-10-17/h5-8,15-17H,9-14H2,1-4H3,(H,26,30)

IUPAC InChI key

SRKLUIJNVCRLFZ-UHFFFAOYSA-N
9P6

wwPDB Information

Atom count

65 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-17

Last modified at

2018-12-07

Status

Released

Obsoleted

Not Assigned