138

N-[5'-O-PHOSPHONO-RIBOFURANOSYL]-2-[2-HYDROXY-2-[4-[GLUTAMIC ACID]-N-CARBONYLPHENYL]-3-[2-AMINO-4-HYDROXY-QUINAZOLIN-6-YL]-PROPANYLAMINO]-ACETAMIDE

Created:	2001-07-23
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where 138 is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	89
Chiral Atom Count	6
Bond Count	92
Aromatic Bond Count	17

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-[5'-O-PHOSPHONO-RIBOFURANOSYL]-2-[2-HYDROXY-2-[4-[GLUTAMIC ACID]-N-CARBONYLPHENYL]-3-[2-AMINO-4-HYDROXY-QUINAZOLIN-6-YL]-PROPANYLAMINO]-ACETAMIDE
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[4-[(2S)-1-(2-amino-4-hydroxy-quinazolin-6-yl)-3-[[2-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]amino]-2-oxo-ethyl]amino]-2-hydroxy-propan-2-yl]phenyl]carbonylamino]pentanedioic acid
Formula	C₃₀ H₃₇ N₆ O₁₅ P
Molecular Weight	752.62
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC1OC(C(O)C1O)COP(=O)(O)O)CNCC(O)(c2ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc2)Cc4cc3c(O)nc(nc3cc4)N
SMILES	CACTVS	3.341	Nc1nc(O)c2cc(C[C](O)(CNCC(=O)N[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c4ccc(cc4)C(=O)N[CH](CCC(O)=O)C(O)=O)ccc2n1
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)C(Cc2ccc3c(c2)c(nc(n3)N)O)(CNCC(=O)NC4C(C(C(O4)COP(=O)(O)O)O)O)O
Canonical SMILES	CACTVS	3.341	Nc1nc(O)c2cc(C[C@@](O)(CNCC(=O)N[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@](Cc2ccc3c(c2)c(nc(n3)N)O)(CNCC(=O)N[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)O
InChI	InChI	1.03	InChI=1S/C30H37N6O15P/c31-29-34-18-6-1-14(9-17(18)26(43)36-29)10-30(46,16-4-2-15(3-5-16)25(42)33-19(28(44)45)7-8-22(38)39)13-32-11-21(37)35-27-24(41)23(40)20(51-27)12-50-52(47,48)49/h1-6,9,19-20,23-24,27,32,40-41,46H,7-8,10-13H2,(H,33,42)(H,35,37)(H,38,39)(H,44,45)(H2,47,48,49)(H3,31,34,36,43)/t19-,20+,23+,24+,27+,30+/m0/s1
InChIKey	InChI	1.03	QZUCAWXKEZPFBV-PRICPSHJSA-N

Drug Info: DrugBank

DrugBank ID	DB02794
Name	(2S)-2-({4-[(2S)-1-(2-Amino-4-oxo-1,4-dihydro-6-quinazolinyl)-3-{[2-({(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydro-2-furanyl}amino)-2-oxoethyl]amino}-2-hydroxy-2-propanyl]benzoyl}ami no)pentanedioic acid
Groups	experimental
Synonyms	(2S)-2-({4-[(2S)-1-(2-Amino-4-oxo-1,4-dihydro-6-quinazolinyl)-3-{[2-({(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydro-2-furanyl}amino)-2-oxoethyl]amino}-2-hydroxy-2-propanyl]benzoyl}ami no)pentanedioic 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