Chemical Components in the PDB

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EKZ : Summary

Code

EKZ

One-letter code

X

Molecule name

4-tert-butylbenzene-1,2-diol

Synonyms

4-tert-Butylcatechol (CAS 98-29-3)

Systematic names

ProgramVersionName
ACDLabs 12.01 4-tert-butylbenzene-1,2-diol
OpenEye OEToolkits 1.7.6 4-tert-butylbenzene-1,2-diol

Formula

C10 H14 O2

Formal charge

0

Molecular weight

166.217 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1ccc(cc1O)C(C)(C)C
SMILES CACTVS 3.370 CC(C)(C)c1ccc(O)c(O)c1
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(c(c1)O)O
Canonical SMILES CACTVS 3.370 CC(C)(C)c1ccc(O)c(O)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(c(c1)O)O

IUPAC InChI

InChI=1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H3

IUPAC InChI key

XESZUVZBAMCAEJ-UHFFFAOYSA-N
EKZ

wwPDB Information

Atom count

26 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-21

Last modified at

2014-04-18

Status

Released

Obsoleted

Not Assigned



EKZ : Atoms of Molecule

Total Number of Atoms: 26
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C CAA N N N 0 2.593 0.855 1.246
2 CAB C CAB N N N 0 2.574 0.872 -1.252
3 CAC C CAC N N N 0 2.888 -1.279 -0.02
4 CAF C CAF N Y N 0 -1.194 -1.618 0.0090
5 CAG C CAG N Y N 0 0.174 -1.418 -0.0050
6 CAH C CAH N Y N 0 -0.163 0.954 0.019
7 CAI C CAI N Y N 0 -2.053 -0.532 0.023
8 CAJ C CAJ N Y N 0 -1.535 0.761 0.029
9 CAK C CAK N Y N 0 0.688 -0.135 0.0050
10 CAL C CAL N N N 0 2.18 0.077 -0.0050
11 H1 H H1 N N N 0 2.089 1.821 1.257
12 H10 H H10 N N N 0 0.241 1.956 0.024
13 H11 H H11 N N N 0 -2.624 2.146 -0.837
14 H12 H H12 N N N 0 -3.794 -0.777 -0.849
15 H13 H H13 N N N 0 -1.593 -2.622 0.0060
16 H14 H H14 N N N 0 0.843 -2.266 -0.017
17 H2 H H2 N N N 0 2.313 0.289 2.135
18 H3 H H3 N N N 0 3.672 1.008 1.239
19 H4 H H4 N N N 0 3.653 1.025 -1.26
20 H5 H H5 N N N 0 2.279 0.318 -2.144
21 H6 H H6 N N N 0 2.069 1.838 -1.242
22 H7 H H7 N N N 0 2.608 -1.845 0.868
23 H8 H H8 N N N 0 2.594 -1.833 -0.911
24 H9 H H9 N N N 0 3.967 -1.125 -0.027
25 OAD O OAD N N N 0 -3.398 -0.727 0.032
26 OAE O OAE N N N 0 -2.374 1.831 0.042



EKZ : Chemical Bonds

Total Number of Bonds: 26
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAD CAI O C sing 1.36 N N
2 CAF CAI C C doub 1.38 N Y
3 CAF CAG C C sing 1.38 N Y
4 CAI CAJ C C sing 1.39 N Y
5 CAG CAK C C doub 1.38 N Y
6 CAA CAL C C sing 1.53 N N
7 CAJ OAE C O sing 1.36 N N
8 CAJ CAH C C doub 1.39 N Y
9 CAK CAL C C sing 1.51 N N
10 CAK CAH C C sing 1.38 N Y
11 CAL CAB C C sing 1.53 N N
12 CAL CAC C C sing 1.53 N N
13 CAA H1 C H sing 1.09 N N
14 CAA H2 C H sing 1.09 N N
15 CAA H3 C H sing 1.09 N N
16 CAB H4 C H sing 1.09 N N
17 CAB H5 C H sing 1.09 N N
18 CAB H6 C H sing 1.09 N N
19 CAC H7 C H sing 1.09 N N
20 CAC H8 C H sing 1.09 N N
21 CAC H9 C H sing 1.09 N N
22 CAH H10 C H sing 1.08 N N
23 OAE H11 O H sing 0.97 N N
24 OAD H12 O H sing 0.97 N N
25 CAF H13 C H sing 1.08 N N
26 CAG H14 C H sing 1.08 N N



EKZ : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
EKZ 4k7o Open in New Window Bound ligand 3 1
EKZ 5rv9 Open in New Window Bound ligand 2 1