A1B90

icosanedioic acid

Created:	2025-04-15
Last modified:	2025-04-23

Find Related PDB Entry
5 entries where A1B90 is covalently linked to polymer or other heterogen groups

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	0
Bond Count	61
Aromatic Bond Count	0

2D diagram of A1B90

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	icosanedioic acid
Systematic Name (OpenEye OEToolkits)	icosanedioic acid
Formula	C₂₀ H₃₈ O₄
Molecular Weight	342.513
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)CCCCCCCCCCCCCCCCCCC(=O)O
SMILES	CACTVS	3.385	OC(=O)CCCCCCCCCCCCCCCCCCC(O)=O
SMILES	OpenEye OEToolkits	3.1.0.0	C(CCCCCCCCCC(=O)O)CCCCCCCCC(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)CCCCCCCCCCCCCCCCCCC(O)=O
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	C(CCCCCCCCCC(=O)O)CCCCCCCCC(=O)O
InChI	InChI	1.06	InChI=1S/C20H38O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1-18H2,(H,21,22)(H,23,24)
InChIKey	InChI	1.06	JJOJFIHJIRWASH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	75502
ChEBI	CHEBI:73728

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.