21V

N-(4-{2-[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}benzoyl)-L-glutamic acid

Created:	2013-08-22
Last modified:	2021-03-13

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2 entries where 21V is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	2
Bond Count	59
Aromatic Bond Count	6

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Chemical Component Summary
Name	N-(4-{2-[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}benzoyl)-L-glutamic acid
Synonyms	5,10-dideazatetrahydrofolic acid
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[4-[2-[(6S)-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]phenyl]carbonylamino]pentanedioic acid
Formula	C₂₁ H₂₅ N₅ O₆
Molecular Weight	443.453
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(NC(=O)c1ccc(cc1)CCC3CC=2C(=O)N=C(NC=2NC3)N)CCC(=O)O
SMILES	CACTVS	3.385	NC1=NC(=O)C2=C(NC[CH](CCc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)C2)N1
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1CCC2CC3=C(NC2)NC(=NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.385	NC1=NC(=O)C2=C(NC[C@@H](CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C2)N1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1CC[C@H]2CC3=C(NC2)NC(=NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15-/m0/s1
InChIKey	InChI	1.03	ZUQBAQVRAURMCL-WFASDCNBSA-N

Drug Info: DrugBank

DrugBank ID	DB04322
Name	LY249543
Groups	experimental
Synonyms	LY249543

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
C-1-tetrahydrofolate synthase, cytoplasmic	MAPAEILNGKEISAQIRARLKNQVTQLKEQVPGFTPRLAILQVGNRDDSN...	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