Chemical Components in the PDB

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TBU : Summary

Code

TBU

One-letter code

X

Molecule name

TERTIARY-BUTYL ALCOHOL

Systematic names

ProgramVersionName
ACDLabs 11.02 2-methylpropan-2-ol
OpenEye OEToolkits 1.6.1 2-methylpropan-2-ol

Formula

C4 H10 O

Formal charge

0

Molecular weight

74.122 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 OC(C)(C)C
SMILES CACTVS 3.352 CC(C)(C)O
SMILES OpenEye OEToolkits 1.7.0 CC(C)(C)O
Canonical SMILES CACTVS 3.352 CC(C)(C)O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)(C)O

IUPAC InChI

InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3

IUPAC InChI key

DKGAVHZHDRPRBM-UHFFFAOYSA-N
TBU

wwPDB Information

Atom count

15 (5 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

2020-06-17

Status

Released

Obsoleted

Not Assigned



TBU : Atoms of Molecule

Total Number of Atoms: 15
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O O O N N N 0 0.665 0.0 -1.256
2 C C C N N N 0 -0.014 0.0 0.001
3 C1 C C1 N N N 0 0.378 1.249 0.793
4 C2 C C2 N N N 0 -1.526 0.0 -0.235
5 C3 C C3 N N N 0 0.378 -1.249 0.793
6 HO H HO N N N 0 1.629 0.0 -1.182
7 H11 H H11 N N N 0 0.098 2.139 0.229
8 H12 H H12 N N N 0 -0.14 1.249 1.752
9 H13 H H13 N N N 0 1.455 1.249 0.962
10 H21 H H21 N N N 0 -1.805 -0.89 -0.799
11 H22 H H22 N N N 0 -2.044 0.0 0.724
12 H23 H H23 N N N 0 -1.805 0.89 -0.799
13 H31 H H31 N N N 0 1.455 -1.249 0.962
14 H32 H H32 N N N 0 -0.14 -1.249 1.752
15 H33 H H33 N N N 0 0.098 -2.139 0.229



TBU : Chemical Bonds

Total Number of Bonds: 14
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O C O C sing 1.43 N N
2 O HO O H sing 0.97 N N
3 C C1 C C sing 1.53 N N
4 C C2 C C sing 1.53 N N
5 C C3 C C sing 1.53 N N
6 C1 H11 C H sing 1.09 N N
7 C1 H12 C H sing 1.09 N N
8 C1 H13 C H sing 1.09 N N
9 C2 H21 C H sing 1.09 N N
10 C2 H22 C H sing 1.09 N N
11 C2 H23 C H sing 1.09 N N
12 C3 H31 C H sing 1.09 N N
13 C3 H32 C H sing 1.09 N N
14 C3 H33 C H sing 1.09 N N



TBU : Used in PDB Entries

Total Number of PDB Entries: 54
Ligand Code PDB Entry ID Type Total Distinct
TBU 1bn5 Open in New Window Bound ligand 2 1
TBU 1dkw Open in New Window Bound ligand 2 1
TBU 1gaj Open in New Window Bound ligand 3 1
TBU 1han Open in New Window Bound ligand 1 1
TBU 1jju Open in New Window Bound ligand 3 1
TBU 1kmy Open in New Window Bound ligand 1 1
TBU 1knd Open in New Window Bound ligand 2 1
TBU 1knf Open in New Window Bound ligand 2 1
TBU 1kq0 Open in New Window Bound ligand 1 1
TBU 1kq9 Open in New Window Bound ligand 1 1
TBU 1pby Open in New Window Bound ligand 4 1
TBU 1qzy Open in New Window Bound ligand 1 1
TBU 1rfn Open in New Window Bound ligand 1 1
TBU 1ruv Open in New Window Bound ligand 1 1
TBU 1wol Open in New Window Bound ligand 2 1
TBU 1y6w Open in New Window Bound ligand 1 1
TBU 2gmj Open in New Window Bound ligand 6 1
TBU 2vek Open in New Window Bound ligand 1 1
TBU 2vem Open in New Window Bound ligand 1 1
TBU 2wdc Open in New Window Bound ligand 6 1
TBU 2wdd Open in New Window Bound ligand 3 1
TBU 2wde Open in New Window Bound ligand 4 1
TBU 2wdf Open in New Window Bound ligand 1 1
TBU 3afn Open in New Window Bound ligand 4 1
TBU 3ev3 Open in New Window Bound ligand 1 1
TBU 3hez Open in New Window Bound ligand 3 1
TBU 3l9i Open in New Window Bound ligand 1 1
TBU 3n27 Open in New Window Bound ligand 2 1
TBU 3ual Open in New Window Bound ligand 3 1
TBU 3ubw Open in New Window Bound ligand 5 1
TBU 4dbp Open in New Window Bound ligand 2 1
TBU 4h8f Open in New Window Bound ligand 3 1
TBU 4hxw Open in New Window Bound ligand 1 1
TBU 4iob Open in New Window Bound ligand 1 1
TBU 4ivh Open in New Window Bound ligand 1 1
TBU 4k4o Open in New Window Bound ligand 1 1
TBU 4ksg Open in New Window Bound ligand 1 1
TBU 4mu8 Open in New Window Bound ligand 3 1
TBU 4owy Open in New Window Bound ligand 1 1
TBU 4uu0 Open in New Window Bound ligand 1 1
TBU 4ygq Open in New Window Bound ligand 1 1
TBU 5d6e Open in New Window Bound ligand 2 1
TBU 5d6f Open in New Window Bound ligand 2 1
TBU 5ms4 Open in New Window Bound ligand 3 1
TBU 5oy3 Open in New Window Bound ligand 1 1
TBU 5x16 Open in New Window Bound ligand 2 1
TBU 6anj Open in New Window Bound ligand 3 1
TBU 6f6d Open in New Window Bound ligand 3 1
TBU 6qej Open in New Window Bound ligand 1 1
TBU 6tp5 Open in New Window Bound ligand 8 1
TBU 7oc9 Open in New Window Bound ligand 4 1
TBU 7rsa Open in New Window Bound ligand 1 1
TBU 8bi9 Open in New Window Bound ligand 1 1
TBU 8cqu Open in New Window Bound ligand 1 1