NHS

10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID

Created:	1999-07-30
Last modified:	2011-06-04

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1 entries where NHS 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	17

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Chemical Component Summary
Name	10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[4-[(2S)-3-(2-amino-4-oxo-3H-quinazolin-6-yl)-1-hydroxy-1-oxo-propan-2-yl]phenyl]carbonylamino]pentanedioic acid
Formula	C₂₃ H₂₂ N₄ O₈
Molecular Weight	482.443
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(NC(=O)c1ccc(cc1)C(C(=O)O)Cc3ccc2N=C(NC(=O)c2c3)N)CCC(=O)O
SMILES	CACTVS	3.341	NC1=Nc2ccc(C[CH](C(O)=O)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(Cc2ccc3c(c2)C(=O)NC(=N3)N)C(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.341	NC1=Nc2ccc(C[C@H](C(O)=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1[C@H](Cc2ccc3c(c2)C(=O)NC(=N3)N)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17-/m0/s1
InChIKey	InChI	1.03	DAOQLLQRJAXMGY-YOEHRIQHSA-N

Drug Info: DrugBank

DrugBank ID	DB02540
Name	10-formyl-5,8,10-trideazafolic acid
Groups	experimental
Synonyms	10-formyl-5,8,10-trideazafolic acid

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Phosphoribosylglycinamide formyltransferase	MNIVVLISGNGSNLQAIIDACKTNKIKGTVRAVFSNKADAFGLERARQAG...	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