AI1

N-BENZYL-3-(ALPHA-D-GALACTOS-1-YL)-BENZAMIDE

Created:	2000-07-20
Last modified:	2020-06-05

Find Related PDB Entry
1 entries where AI1 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	51
Chiral Atom Count	5
Bond Count	53
Aromatic Bond Count	12

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-BENZYL-3-(ALPHA-D-GALACTOS-1-YL)-BENZAMIDE
Synonyms	N-BENZYL-3-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE; BMSC001; 3-BENZYLAMINOCARBONYLPHENYL-ALPHA-D-GALACTOSIDE; BAPG
Systematic Name (OpenEye OEToolkits)	N-(phenylmethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-benzamide
Formula	C₂₀ H₂₃ N O₇
Molecular Weight	389.399
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NCc1ccccc1)c3cc(OC2OC(C(O)C(O)C2O)CO)ccc3
SMILES	CACTVS	3.341	OC[CH]1O[CH](Oc2cccc(c2)C(=O)NCc3ccccc3)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CNC(=O)c2cccc(c2)OC3C(C(C(C(O3)CO)O)O)O
Canonical SMILES	CACTVS	3.341	OC[C@H]1O[C@H](Oc2cccc(c2)C(=O)NCc3ccccc3)[C@H](O)[C@@H](O)[C@H]1O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CNC(=O)c2cccc(c2)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
InChI	InChI	1.03	InChI=1S/C20H23NO7/c22-11-15-16(23)17(24)18(25)20(28-15)27-14-8-4-7-13(9-14)19(26)21-10-12-5-2-1-3-6-12/h1-9,15-18,20,22-25H,10-11H2,(H,21,26)/t15-,16+,17+,18-,20+/m1/s1
InChIKey	InChI	1.03	FSMWGHKWKYCPKE-QTVCLEQKSA-N

Drug Info: DrugBank

DrugBank ID	DB03446
Name	N-Benzyl-3-(alpha-D-galactopyranosyloxy)benzamide
Groups	experimental
Synonyms	N-Benzyl-3-(alpha-D-galactopyranosyloxy)benzamide N-Benzyl-3-(α-D-galactopyranosyloxy)benzamide BAPG

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Heat-labile enterotoxin B chain	MNKVKCYVLFTALLSSLYAHGAPQTITELCSEYRNTQIYTINDKILSYTE...	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