folic acid   Click here for help

GtoPdb Ligand ID: 4563

Synonyms: folate
PDB Ligand
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 12
Hydrogen bond donors 6
Rotatable bonds 10
Topological polar surface area 213.28
Molecular weight 441.14
XLogP -1.88
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc([nH]2)N
Isomeric SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc([nH]2)N
InChI InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
InChI Key OVBPIULPVIDEAO-LBPRGKRZSA-N
Classification Click here for help
Compound class Metabolite or derivative
WHO Essential Medicine WHO Essential Medicines List (EML) (22nd List, 2021). Access PDF version.
Click to view more information about the WHO Model Lists of Essential Medicines.
IUPAC Name Click here for help
(2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
International Nonproprietary Names Click here for help
INN number INN
68 folic acid
Synonyms Click here for help
folate
Database Links Click here for help
CAS Registry No. 59-30-3 (source: Scifinder)
ChEBI CHEBI:27470
ChEMBL Ligand CHEMBL1622
DrugBank Ligand DB00158
DrugCentral Ligand 1231
GtoPdb PubChem SID 178101284
Immunopaedia Search folic acid
PubChem CID 6037
RCSB PDB Ligand FOL
Search Google for chemical match using the InChIKey OVBPIULPVIDEAO-LBPRGKRZSA-N
Search Google for chemicals with the same backbone OVBPIULPVIDEAO
Search PubMed clinical trials folic acid
Search PubMed titles folic acid
Search PubMed titles/abstracts folic acid
UniChem Compound Search for chemical match using the InChIKey OVBPIULPVIDEAO-LBPRGKRZSA-N
UniChem Connectivity Search for chemical match using the InChIKey OVBPIULPVIDEAO-LBPRGKRZSA-N
Wikipedia Folic_acid