VGA

1-[(3S)-5-PHENYL-3-THIOPHEN-2-YL-3H-1,4-BENZODIAZEPIN-2-YL]AZETIDIN-3-OL

Created:	2008-11-25
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where VGA 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	46
Chiral Atom Count	1
Bond Count	50
Aromatic Bond Count	17

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1-[(3S)-5-PHENYL-3-THIOPHEN-2-YL-3H-1,4-BENZODIAZEPIN-2-YL]AZETIDIN-3-OL
Systematic Name (OpenEye OEToolkits)	1-[(3S)-5-phenyl-3-thiophen-2-yl-3H-1,4-benzodiazepin-2-yl]azetidin-3-ol
Formula	C₂₂ H₁₉ N₃ O S
Molecular Weight	373.471
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N2=C(c4ccccc4N=C(N1CC(O)C1)C2c3sccc3)c5ccccc5
SMILES	CACTVS	3.352	O[CH]1CN(C1)C2=Nc3ccccc3C(=N[CH]2c4sccc4)c5ccccc5
SMILES	OpenEye OEToolkits	1.6.1	c1ccc(cc1)C2=NC(C(=Nc3c2cccc3)N4CC(C4)O)c5cccs5
Canonical SMILES	CACTVS	3.352	O[C@H]1CN(C1)C2=Nc3ccccc3C(=N[C@@H]2c4sccc4)c5ccccc5
Canonical SMILES	OpenEye OEToolkits	1.6.1	c1ccc(cc1)C2=N[C@@H](C(=Nc3c2cccc3)N4CC(C4)O)c5cccs5
InChI	InChI	1.03	InChI=1S/C22H19N3OS/c26-16-13-25(14-16)22-21(19-11-6-12-27-19)24-20(15-7-2-1-3-8-15)17-9-4-5-10-18(17)23-22/h1-12,16,21,26H,13-14H2/t21-/m1/s1
InChIKey	InChI	1.03	BKSGACYTXOQQNI-OAQYLSRUSA-N

Drug Info: DrugBank

DrugBank ID	DB08698
Name	1-[(3S)-5-PHENYL-3-THIOPHEN-2-YL-3H-1,4-BENZODIAZEPIN-2-YL]AZETIDIN-3-OL
Groups	experimental
Synonyms	1-[(3S)-5-PHENYL-3-THIOPHEN-2-YL-3H-1,4-BENZODIAZEPIN-2-YL]AZETIDIN-3-OL

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Glutamate racemase	MKIGVFDSGVGGFSVLKSLLKARLFDEIIYYGDSARVPYGTKDPTTIKQF...	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