Chemical Components in the PDB

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VEX : Summary

Code

VEX

One-letter code

X

Molecule name

(2,3,4-trimethoxyphenyl)methanol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2,3,4-trimethoxyphenyl)methanol
OpenEye OEToolkits 2.0.7 (2,3,4-trimethoxyphenyl)methanol

Formula

C10 H14 O4

Formal charge

0

Molecular weight

198.216 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc1c(OC)c(ccc1OC)CO
SMILES CACTVS 3.385 COc1ccc(CO)c(OC)c1OC
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(c(c1OC)OC)CO
Canonical SMILES CACTVS 3.385 COc1ccc(CO)c(OC)c1OC
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(c(c1OC)OC)CO

IUPAC InChI

InChI=1S/C10H14O4/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-5,11H,6H2,1-3H3

IUPAC InChI key

DGJVVEVPKPOLEV-UHFFFAOYSA-N
VEX

wwPDB Information

Atom count

28 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-29

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned



VEX : Atoms of Molecule

Total Number of Atoms: 28
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C7 C C1 N N N 0 -1.889 -2.291 1.123
2 C8 C C2 N N N 0 1.72 -2.39 -1.12
3 C9 C C3 N N N 0 2.876 0.524 0.248
4 O1 O O1 N N N 0 -1.441 -1.743 -0.118
5 C1 C C4 N Y N 0 -1.386 0.64 -0.121
6 C5 C C5 N Y N 0 0.655 -0.621 0.059
7 C6 C C6 N Y N 0 -0.73 -0.584 -0.061
8 C4 C C7 N Y N 0 1.375 0.562 0.118
9 C3 C C8 N Y N 0 0.719 1.778 0.051
10 O3 O O2 N N N 0 3.385 1.858 0.288
11 C2 C C9 N Y N 0 -0.657 1.818 -0.068
12 O2 O O3 N N N 0 1.301 -1.816 0.119
13 O O O4 N N N 0 -2.74 0.681 -0.239
14 C C C10 N N N 0 -3.347 1.973 -0.295
15 H1 H H1 N N N 0 -2.441 -3.212 0.935
16 H2 H H2 N N N 0 -1.029 -2.506 1.757
17 H3 H H3 N N N 0 -2.539 -1.573 1.623
18 H4 H H4 N N N 0 0.849 -2.56 -1.754
19 H5 H H5 N N N 0 2.408 -1.71 -1.622
20 H6 H H6 N N N 0 2.221 -3.339 -0.93
21 H7 H H7 N N N 0 3.148 0.004 1.166
22 H8 H H8 N N N 0 3.301 -0.002 -0.607
23 H9 H H9 N N N 0 1.284 2.697 0.093
24 H10 H H10 N N N 0 4.347 1.91 0.371
25 H11 H H11 N N N 0 -1.166 2.77 -0.119
26 H12 H H12 N N N 0 -4.428 1.863 -0.388
27 H13 H H13 N N N 0 -3.115 2.524 0.616
28 H14 H H14 N N N 0 -2.962 2.518 -1.157



VEX : Chemical Bonds

Total Number of Bonds: 28
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C9 O3 C O sing 1.43 N N
2 C9 C4 C C sing 1.51 N N
3 O2 C5 O C sing 1.36 N N
4 O2 C8 O C sing 1.43 N N
5 C4 C5 C C doub 1.39 N Y
6 C4 C3 C C sing 1.38 N Y
7 C5 C6 C C sing 1.39 N Y
8 C3 C2 C C doub 1.38 N Y
9 C6 O1 C O sing 1.36 N N
10 C6 C1 C C doub 1.39 N Y
11 C2 C1 C C sing 1.39 N Y
12 O1 C7 O C sing 1.43 N N
13 C1 O C O sing 1.36 N N
14 O C O C sing 1.43 N N
15 C7 H1 C H sing 1.09 N N
16 C7 H2 C H sing 1.09 N N
17 C7 H3 C H sing 1.09 N N
18 C8 H4 C H sing 1.09 N N
19 C8 H5 C H sing 1.09 N N
20 C8 H6 C H sing 1.09 N N
21 C9 H7 C H sing 1.09 N N
22 C9 H8 C H sing 1.09 N N
23 C3 H9 C H sing 1.08 N N
24 O3 H10 O H sing 0.97 N N
25 C2 H11 C H sing 1.08 N N
26 C H12 C H sing 1.09 N N
27 C H13 C H sing 1.09 N N
28 C H14 C H sing 1.09 N N



VEX : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
VEX 7fph Open in New Window Bound ligand 1 1