BLG

4-O-(4-O-SULFONYL-N-ACETYLGLUCOSAMININYL)-5-METHYLHYDROXY-L-PROLINE-TAURINE

Created:	1999-07-08
Last modified:	2021-03-01

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10 entries where BLG is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	65
Chiral Atom Count	8
Bond Count	66
Aromatic Bond Count	0

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Chemical Component Summary
Name	4-O-(4-O-SULFONYL-N-ACETYLGLUCOSAMININYL)-5-METHYLHYDROXY-L-PROLINE-TAURINE
Synonyms	BULGECIN A
Systematic Name (OpenEye OEToolkits)	2-[[(2S,4S,5R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxy-oxan-2-yl]oxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]carbonylamino]ethanesulfonic acid
Formula	C₁₆ H₃₀ N₃ O₁₄ S₂
Molecular Weight	552.551
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(O)CCNC(=O)C2CC(OC1OC(C(OS(=O)(=O)O)C(O)C1NC(=O)C)CO)C(CO)[NH2+]2
SMILES	CACTVS	3.341	CC(=O)N[CH]1[CH](O)[CH](O[S](O)(=O)=O)[CH](CO)O[CH]1O[CH]2C[CH]([NH2+][CH]2CO)C(=O)NCC[S](O)(=O)=O
SMILES	OpenEye OEToolkits	1.5.0	CC(=O)NC1C(C(C(OC1OC2CC([NH2+]C2CO)C(=O)NCCS(=O)(=O)O)CO)OS(=O)(=O)O)O
Canonical SMILES	CACTVS	3.341	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[S](O)(=O)=O)[C@@H](CO)O[C@H]1O[C@H]2C[C@H]([NH2+][C@@H]2CO)C(=O)NCC[S](O)(=O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@H]([NH2+][C@@H]2CO)C(=O)NCCS(=O)(=O)O)CO)OS(=O)(=O)O)O
InChI	InChI	1.03	InChI=1S/C16H29N3O14S2/c1-7(22)18-12-13(23)14(33-35(28,29)30)11(6-21)32-16(12)31-10-4-8(19-9(10)5-20)15(24)17-2-3-34(25,26)27/h8-14,16,19-21,23H,2-6H2,1H3,(H,17,24)(H,18,22)(H,25,26,27)(H,28,29,30)/p+1/t8-,9+,10-,11+,12+,13+,14+,16+/m0/s1
InChIKey	InChI	1.03	RPNZWZDLNYCCIG-HMMVDTEZSA-O

Drug Info: DrugBank

DrugBank ID	DB02595
Name	(2R,3S,5S)-2-(Hydroxymethyl)-5-[(2-sulfoethyl)carbamoyl]-3-pyrrolidiniumyl 2-acetamido-2-deoxy-4-O-sulfo-beta-D-glucopyranoside
Groups	experimental
Synonyms	(2R,3S,5S)-2-(Hydroxymethyl)-5-[(2-sulfoethyl)carbamoyl]-3-pyrrolidiniumyl 2-acetamido-2-deoxy-4-O-sulfo-beta-D-glucopyranoside
CAS number	92953-54-3

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Membrane-bound lytic murein transglycosylase B	MFKRRYVTLLPLFVLLAACSSKPKPTETDTTTGTPSGGFLLEPQHNVMQM...	unknown
Soluble lytic murein transglycosylase	MEKAKQVTWRLLAAGVCLLTVSSVARADSLDEQRSRYAQIKQAWDNRQMD...	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