Chemical Components in the PDB

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38A : Summary

Code

38A

One-letter code

X

Molecule name

(2,4,6-trimethylbenzene-1,3,5-triyl)trimethanol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2,4,6-trimethylbenzene-1,3,5-triyl)trimethanol
OpenEye OEToolkits 1.9.2 [3,5-bis(hydroxymethyl)-2,4,6-trimethyl-phenyl]methanol

Formula

C12 H18 O3

Formal charge

0

Molecular weight

210.27 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCc1c(c(c(c(c1C)CO)C)CO)C
SMILES CACTVS 3.385 Cc1c(CO)c(C)c(CO)c(C)c1CO
SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(c(c(c1CO)C)CO)C)CO
Canonical SMILES CACTVS 3.385 Cc1c(CO)c(C)c(CO)c(C)c1CO
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(c(c(c1CO)C)CO)C)CO

IUPAC InChI

InChI=1S/C12H18O3/c1-7-10(4-13)8(2)12(6-15)9(3)11(7)5-14/h13-15H,4-6H2,1-3H3

IUPAC InChI key

RZPWWYFQBDXLBQ-UHFFFAOYSA-N
38A

wwPDB Information

Atom count

33 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-03

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



38A : Atoms of Molecule

Total Number of Atoms: 33
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAK C C1 N N N 0 1.36 2.549 0.311
2 CAC C C2 N Y N 0 0.65 1.219 0.311
3 CAB C C3 N Y N 0 1.381 0.046 0.315
4 CAG C C4 N N N 0 2.887 0.096 0.319
5 CAD C C5 N Y N 0 -0.731 1.173 0.313
6 CAI C C6 N N N 0 -1.528 2.452 0.315
7 CAE C C7 N Y N 0 -1.382 -0.046 0.313
8 CAL C C8 N N N 0 -2.888 -0.097 0.314
9 CAF C C9 N Y N 0 -0.651 -1.22 0.31
10 CAH C C10 N N N 0 -1.361 -2.549 0.309
11 CAA C C11 N Y N 0 0.73 -1.174 0.315
12 CAJ C C12 N N N 0 1.527 -2.453 0.313
13 H1 H H1 N N N 0 0.744 3.289 0.822
14 H2 H H2 N N N 0 2.315 2.451 0.828
15 H4 H H4 N N N 0 3.247 0.109 1.348
16 H5 H H5 N N N 0 3.281 -0.782 -0.192
17 H6 H H6 N N N 0 3.222 0.997 -0.195
18 H7 H H7 N N N 0 -1.721 2.761 -0.712
19 H8 H H8 N N N 0 -2.475 2.29 0.83
20 H9 H H9 N N N 0 -0.964 3.231 0.829
21 H10 H H10 N N N 0 -3.221 -0.999 0.827
22 H11 H H11 N N N 0 -3.28 0.78 0.829
23 H13 H H13 N N N 0 -1.533 -2.869 -0.719
24 H14 H H14 N N N 0 -0.747 -3.29 0.822
25 H15 H H15 N N N 0 -2.317 -2.451 0.824
26 H16 H H16 N N N 0 2.472 -2.293 0.831
27 H17 H H17 N N N 0 0.961 -3.234 0.822
28 O1 O O1 N N Y 0 1.783 -2.852 -1.035
29 O2 O O2 N N Y 0 -3.366 -0.111 -1.033
30 O4 O O4 N N Y 0 1.588 2.967 -1.036
31 H3 H H3 N N N 0 2.293 -3.67 -1.113
32 H12 H H12 N N N 0 -4.329 -0.143 -1.108
33 H18 H H18 N N N 0 2.042 3.817 -1.112



38A : Chemical Bonds

Total Number of Bonds: 33
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAH CAF C C sing 1.51 N N
2 CAL CAE C C sing 1.51 N N
3 CAF CAE C C doub 1.38 N Y
4 CAF CAA C C sing 1.38 N Y
5 CAE CAD C C sing 1.38 N Y
6 CAJ CAA C C sing 1.51 N N
7 CAA CAB C C doub 1.38 N Y
8 CAD CAI C C sing 1.51 N N
9 CAD CAC C C doub 1.38 N Y
10 CAB CAC C C sing 1.38 N Y
11 CAB CAG C C sing 1.51 N N
12 CAC CAK C C sing 1.51 N N
13 CAK H1 C H sing 1.09 N N
14 CAK H2 C H sing 1.09 N N
15 CAG H4 C H sing 1.09 N N
16 CAG H5 C H sing 1.09 N N
17 CAG H6 C H sing 1.09 N N
18 CAI H7 C H sing 1.09 N N
19 CAI H8 C H sing 1.09 N N
20 CAI H9 C H sing 1.09 N N
21 CAL H10 C H sing 1.09 N N
22 CAL H11 C H sing 1.09 N N
23 CAH H13 C H sing 1.09 N N
24 CAH H14 C H sing 1.09 N N
25 CAH H15 C H sing 1.09 N N
26 CAJ H16 C H sing 1.09 N N
27 CAJ H17 C H sing 1.09 N N
28 CAJ O1 C O sing 1.43 N N
29 CAL O2 C O sing 1.43 N N
30 CAK O4 C O sing 1.43 N N
31 O1 H3 O H sing 0.97 N N
32 O2 H12 O H sing 0.97 N N
33 O4 H18 O H sing 0.97 N N



38A : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
38A 4twt Open in New Window Bound ligand 2 1