Chemical Components in the PDB

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BOC : Summary

Code

BOC

One-letter code

X

Molecule name

TERT-BUTYL HYDROGEN CARBONATE

Systematic names

ProgramVersionName
ACDLabs 10.04 tert-butyl hydrogen carbonate
OpenEye OEToolkits 1.5.0 tert-butyl hydrogen carbonate

Formula

C5 H10 O3

Formal charge

0

Molecular weight

118.131 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)OC(C)(C)C
SMILES CACTVS 3.341 CC(C)(C)OC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)OC(=O)O
Canonical SMILES CACTVS 3.341 CC(C)(C)OC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)OC(=O)O

IUPAC InChI

InChI=1S/C5H10O3/c1-5(2,3)8-4(6)7/h1-3H3,(H,6,7)

IUPAC InChI key

XKXIQBVKMABYQJ-UHFFFAOYSA-N

Is part of

V64 , 0EF , 0EG , 0EK , 0EL , 0EM , 0EO , 0EZ , 0ZR , 0ZS , 0ZW , 0ZX , 0ZY , 2Y3 , 2ZF , 4B5 , B1C , BL2 , HUD , PI6 , V66 , JKT , 0ZQ , 0ZT
BOC

wwPDB Information

Atom count

18 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned