Chemical Components in the PDB

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C0Y : Summary

Code

C0Y

One-letter code

X

Molecule name

(3-TERT-BUTYL-4-HYDROXYPHENYL)MORPHOLIN-4-YL-METHANONE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-tert-butyl-4-(morpholin-4-ylcarbonyl)phenol
OpenEye OEToolkits 1.6.1 (3-tert-butyl-4-hydroxy-phenyl)-morpholin-4-yl-methanone

Formula

C15 H21 N O3

Formal charge

0

Molecular weight

263.332 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1ccc(O)c(c1)C(C)(C)C)N2CCOCC2
SMILES CACTVS 3.352 CC(C)(C)c1cc(ccc1O)C(=O)N2CCOCC2
SMILES OpenEye OEToolkits 1.6.1 CC(C)(C)c1cc(ccc1O)C(=O)N2CCOCC2
Canonical SMILES CACTVS 3.352 CC(C)(C)c1cc(ccc1O)C(=O)N2CCOCC2
Canonical SMILES OpenEye OEToolkits 1.6.1 CC(C)(C)c1cc(ccc1O)C(=O)N2CCOCC2

IUPAC InChI

InChI=1S/C15H21NO3/c1-15(2,3)12-10-11(4-5-13(12)17)14(18)16-6-8-19-9-7-16/h4-5,10,17H,6-9H2,1-3H3

IUPAC InChI key

KPZLYGXXDVGCGM-UHFFFAOYSA-N
C0Y

wwPDB Information

Atom count

40 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-06-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned