V55

4-hydroxy-3-methoxybenzaldehyde

Created:	2008-04-29
Last modified:	2021-03-01

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16 entries where V55 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	19
Chiral Atom Count	0
Bond Count	19
Aromatic Bond Count	6

2D diagram of V55

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Chemical Component Summary
Name	4-hydroxy-3-methoxybenzaldehyde
Synonyms	p-vanillin
Systematic Name (OpenEye OEToolkits)	4-hydroxy-3-methoxy-benzaldehyde
Formula	C₈ H₈ O₃
Molecular Weight	152.147
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
InChIKey	InChI	1.03	MWOOGOJBHIARFG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL13883
PubChem	1183
ChEMBL	CHEMBL13883
ChEBI	CHEBI:18346
CCDC/CSD	YUHTEA, QISHOS, YUHTEA01, DUMWEQ, PODLAV, NUTPOJ, YUHTEA04, VESYUQ, GIHCEH, YUYQAM, OBUBOE, FIVNEF, YUHTEA03, YOLQOF, MAHKAJ01, ROFCEX, MAHKAJ, PAMDIT, UHAWAD, LEWSUD, MAHKEN, YUHTEA07, YUHTEA05, YUHTEA06, PEDMUK, YUHTEA08, WEGFUN
COD	2003578, 7220499, 7229892, 7229901, 2232898, 4506731

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.