W22

[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid

Created:	2009-06-18
Last modified:	2011-06-04

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1 entries where W22 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	1
Bond Count	32
Aromatic Bond Count	6

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Chemical Component Summary
Name	[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid
Systematic Name (OpenEye OEToolkits)	2-[(2S)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]ethanoic acid
Formula	C₁₂ H₁₄ N₂ O₃
Molecular Weight	234.251
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2N(Cc1c(cccc1)NC2CC(=O)O)C
SMILES	CACTVS	3.352	CN1Cc2ccccc2N[CH](CC(O)=O)C1=O
SMILES	OpenEye OEToolkits	1.6.1	CN1Cc2ccccc2NC(C1=O)CC(=O)O
Canonical SMILES	CACTVS	3.352	CN1Cc2ccccc2N[C@@H](CC(O)=O)C1=O
Canonical SMILES	OpenEye OEToolkits	1.6.1	CN1Cc2ccccc2N[C@H](C1=O)CC(=O)O
InChI	InChI	1.03	InChI=1S/C12H14N2O3/c1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h2-5,10,13H,6-7H2,1H3,(H,15,16)/t10-/m0/s1
InChIKey	InChI	1.03	CLWDLBDPVUWYEW-JTQLQIEISA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB08717
Name	[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid
Groups	experimental
Synonyms	[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Carboxylesterase	APPPVPKTPAGPLTLSGQGSFFVGGRDVTSETLSLSPKYDAHGTVTVDQM...	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