BST

6-(4-AMINO-4-HYDROXY-2-OXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-3-[3-AMINO-5-(N-METHYL-GUANIDINO)-PENT ANOYLAMINO]-3,6-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID

Created:	2004-07-30
Last modified:	2020-06-05

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1 entries where BST is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	5
Bond Count	60
Aromatic Bond Count	0

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Chemical Component Summary
Name	6-(4-AMINO-4-HYDROXY-2-OXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-3-[3-AMINO-5-(N-METHYL-GUANIDINO)-PENT ANOYLAMINO]-3,6-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID
Synonyms	TETRAHEDRAL INTERMEDIATE OF BLASTICIDIN S
Systematic Name (OpenEye OEToolkits)	(2S,3S,6R)-3-[[(3S)-3-amino-5-(carbamimidoyl-methyl-amino)pentanoyl]amino]-6-[(4S)-4-amino-4-hydroxy-2-oxo-3H-pyrimidin-1-yl]-3,6-dihydro-2H-pyran-2-carboxylic acid
Formula	C₁₇ H₂₈ N₈ O₆
Molecular Weight	440.454
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1NC(O)(N)C=CN1C2OC(C(=O)O)C(C=C2)NC(=O)CC(N)CCN(C(=[N@H])N)C
SMILES	CACTVS	3.341	CN(CC[CH](N)CC(=O)N[CH]1C=C[CH](O[CH]1C(O)=O)N2C=C[C](N)(O)NC2=O)C(N)=N
SMILES	OpenEye OEToolkits	1.5.0	CN(CCC(CC(=O)NC1C=CC(OC1C(=O)O)N2C=CC(NC2=O)(N)O)N)C(=N)N
Canonical SMILES	CACTVS	3.341	CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)N2C=C[C@@](N)(O)NC2=O)C(N)=N
Canonical SMILES	OpenEye OEToolkits	1.5.0	CN(CC[C@@H](CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=C[C@@](NC2=O)(N)O)N)C(=N)N
InChI	InChI	1.03	InChI=1S/C17H28N8O6/c1-24(15(19)20)6-4-9(18)8-11(26)22-10-2-3-12(31-13(10)14(27)28)25-7-5-17(21,30)23-16(25)29/h2-3,5,7,9-10,12-13,30H,4,6,8,18,21H2,1H3,(H3,19,20)(H,22,26)(H,23,29)(H,27,28)/t9-,10-,12+,13-,17-/m0/s1
InChIKey	InChI	1.03	MVFPGTZTOAHVBP-HXYLPHSESA-N

Drug Info: DrugBank

DrugBank ID	DB04649
Name	TETRAHEDRAL INTERMEDIATE OF BLASTICIDIN S
Groups	experimental
Synonyms	TETRAHEDRAL INTERMEDIATE OF BLASTICIDIN S

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Blasticidin-S deaminase	MPLSQEESTLIERATATINSIPISEDYSVASAALSSDGRIFTGVNVYHFT...	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