22D

4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid

Created:	2013-08-22
Last modified:	2020-04-08

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1 entries where 22D is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	37
Aromatic Bond Count	12

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Chemical Component Summary
Name	4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid
Systematic Name (OpenEye OEToolkits)	4-[(2-azanyl-4-oxidanylidene-3H-pteridin-6-yl)methylamino]benzoic acid
Formula	C₁₄ H₁₂ N₆ O₃
Molecular Weight	312.283
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccc(cc1)NCc3nc2c(N=C(N)NC2=O)nc3
SMILES	CACTVS	3.385	NC1=Nc2ncc(CNc3ccc(cc3)C(O)=O)nc2C(=O)N1
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1C(=O)O)NCc2cnc3c(n2)C(=O)NC(=N3)N
Canonical SMILES	CACTVS	3.385	NC1=Nc2ncc(CNc3ccc(cc3)C(O)=O)nc2C(=O)N1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1C(=O)O)NCc2cnc3c(n2)C(=O)NC(=N3)N
InChI	InChI	1.03	InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)
InChIKey	InChI	1.03	JOAQINSXLLMRCV-UHFFFAOYSA-N

Drug Info: DrugBank

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

DrugBank ID	DB04196
Name	Pteroic acid
Groups	experimental
Synonyms	Pteroic acid
Categories	Biological Factors Heterocyclic Compounds, Fused-Ring Pigments, Biological Pteridines
CAS number	119-24-4

Drug Targets

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

Name	Target Sequence	Pharmacological Action	Actions
Dihydropteroate synthase	MKLFAQGTSLDLSHPHVMGILNVTPDSFSDGGTHNSLIDAVKHANLMINA...	unknown	inhibitor
Dihydropteroate synthase	MCSLKWDYDLRCGEYTLNLNEKTLIMGILNVTPDSFSDGGSYNEVDAAVR...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682