4AB

2,4-DIAMINO-6-[2,3-DIHYDROXY-PROP-3-YL]-5,6,7,8-TETRAHYDROPTERIDINE

Created:	1999-12-16
Last modified:	2021-03-13

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1 entries where 4AB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	3
Bond Count	34
Aromatic Bond Count	6

2D diagram of 4AB

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Chemical Component Summary
Name	2,4-DIAMINO-6-[2,3-DIHYDROXY-PROP-3-YL]-5,6,7,8-TETRAHYDROPTERIDINE
Synonyms	4-AMINO 5,6,7,8-TETRAHYDROBIOPTERIN
Systematic Name (OpenEye OEToolkits)	(1R,2S)-1-[(6R)-2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl]propane-1,2-diol
Formula	C₉ H₁₆ N₆ O₂
Molecular Weight	240.262
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n2c(nc1c(NC(CN1)C(O)C(O)C)c2N)N
SMILES	CACTVS	3.341	C[CH](O)[CH](O)[CH]1CNc2nc(N)nc(N)c2N1
SMILES	OpenEye OEToolkits	1.5.0	CC(C(C1CNc2c(c(nc(n2)N)N)N1)O)O
Canonical SMILES	CACTVS	3.341	C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)nc(N)c2N1
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@@H]([C@@H]([C@H]1CNc2c(c(nc(n2)N)N)N1)O)O
InChI	InChI	1.03	InChI=1S/C9H16N6O2/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8/h3-4,6,13,16-17H,2H2,1H3,(H5,10,11,12,14,15)/t3-,4+,6-/m0/s1
InChIKey	InChI	1.03	NDSDGUULXHNXGA-RPDRRWSUSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB12575
Name	Ronopterin
Groups	investigational
Description	Ronopterin has been used in trials studying the treatment of Traumatic Brain Injury.
Synonyms	Ronopterin
Categories	Coenzymes Enzymes and Coenzymes Heterocyclic Compounds, Fused-Ring Nitric Oxide Synthase, antagonists & inhibitors Pteridines Pterins
CAS number	185243-78-1

Related Resource References

Resource Name	Reference
PubChem	5287516
ChEMBL	CHEMBL1230245

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.