Chemical Components in the PDB

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V55 : Summary

Code

V55

One-letter code

X

Molecule name

4-hydroxy-3-methoxybenzaldehyde

Synonyms

p-vanillin

Systematic names

ProgramVersionName
ACDLabs 10.04 4-hydroxy-3-methoxybenzaldehyde
OpenEye OEToolkits 1.5.0 4-hydroxy-3-methoxy-benzaldehyde

Formula

C8 H8 O3

Formal charge

0

Molecular weight

152.147 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=Cc1cc(OC)c(O)cc1
SMILES CACTVS 3.341 COc1cc(C=O)ccc1O
SMILES OpenEye OEToolkits 1.5.0 COc1cc(ccc1O)C=O
Canonical SMILES CACTVS 3.341 COc1cc(C=O)ccc1O
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc(ccc1O)C=O

IUPAC InChI

InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

IUPAC InChI key

MWOOGOJBHIARFG-UHFFFAOYSA-N
V55

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-04-29

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



V55 : Atoms of Molecule

Total Number of Atoms: 19
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAI C CAI N Y N 0 -1.351 -0.175 0.0020
2 CAG C CAG N Y N 0 -0.159 -0.91 0.0
3 CAK C CAK N Y N 0 1.054 -0.25 0.0080
4 CAJ C CAJ N Y N 0 1.09 1.144 0.018
5 CAF C CAF N Y N 0 -0.092 1.874 0.02
6 OAB O OAB N N N 0 -3.676 -0.232 -0.011
7 CAE C CAE N Y N 0 -1.306 1.224 0.0060
8 CAD C CAD N N N 0 -2.645 -0.87 -0.0080
9 CAA C CAA N N N 0 2.028 -2.378 -0.0020
10 OAH O OAH N N N 0 2.214 -0.961 0.0070
11 OAC O OAC N N N 0 2.284 1.79 0.026
12 HAG H HAG N N N 0 -0.188 -1.989 -0.0070
13 HAD H HAD N N N 0 -2.677 -1.95 -0.011
14 HAE H HAE N N N 0 -2.224 1.794 0.0020
15 HAF H HAF N N N 0 -0.059 2.953 0.027
16 HAC H HAC N N N 0 2.632 1.983 -0.855
17 HAA1 H 1HAA N N N 0 2.999 -2.871 -0.0020
18 HAA2 H 2HAA N N N 0 1.468 -2.677 0.884
19 HAA3 H 3HAA N N N 0 1.474 -2.665 -0.896



V55 : Chemical Bonds

Total Number of Bonds: 19
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAK CAG C C doub 1.38 N Y
2 CAK CAJ C C sing 1.39 N Y
3 CAK OAH C O sing 1.36 N N
4 CAG CAI C C sing 1.4 N Y
5 CAI CAD C C sing 1.47 N N
6 CAI CAE C C doub 1.4 N Y
7 CAD OAB C O doub 1.21 N N
8 CAF CAJ C C doub 1.39 N Y
9 CAF CAE C C sing 1.38 N Y
10 CAJ OAC C O sing 1.36 N N
11 CAA OAH C O sing 1.43 N N
12 CAG HAG C H sing 1.08 N N
13 CAD HAD C H sing 1.08 N N
14 CAE HAE C H sing 1.08 N N
15 CAF HAF C H sing 1.08 N N
16 OAC HAC O H sing 0.97 N N
17 CAA HAA1 C H sing 1.09 N N
18 CAA HAA2 C H sing 1.09 N N
19 CAA HAA3 C H sing 1.09 N N



V55 : Used in PDB Entries

Total Number of PDB Entries: 13
Ligand Code PDB Entry ID Type Total Distinct
V55 2vss Open in New Window Bound ligand 1 1
V55 2vsu Open in New Window Bound ligand 1 1
V55 4rgs Open in New Window Bound ligand 2 1
V55 5fxp Open in New Window Bound ligand 2 1
V55 5j55 Open in New Window Bound ligand 1 1
V55 5omr Open in New Window Bound ligand 1 1
V55 6hop Open in New Window Bound ligand 1 1
V55 6hou Open in New Window Bound ligand 1 1
V55 6xm9 Open in New Window Bound ligand 1 1
V55 6yck Open in New Window Bound ligand 1 1
V55 6ycl Open in New Window Bound ligand 1 1
V55 6ycm Open in New Window Bound ligand 1 1
V55 6yct Open in New Window Bound ligand 1 1