DVR

3-(4-CARBAMOYL-1-CARBOXY-2-METHYLSULFONYL-BUTA-1,3-DIENYLAMINO)-INDOLIZINE-2-CARBOXYLIC ACID

Created:	2000-12-13
Last modified:	2024-09-27

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1 entries where DVR is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	10

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Chemical Component Summary
Name	3-(4-CARBAMOYL-1-CARBOXY-2-METHYLSULFONYL-BUTA-1,3-DIENYLAMINO)-INDOLIZINE-2-CARBOXYLIC ACID
Systematic Name (OpenEye OEToolkits)	(2Z)-6-amino-2-[(2-methanoylindolizin-3-yl)amino]-6-oxo-3-(sulfinomethyl)hexa-2,4-dienoic acid
Formula	C₁₆ H₁₅ N₃ O₆ S
Molecular Weight	377.372
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)CC(\C=C\C(=O)N)=C(\C(=O)O)Nc2c(cc1ccccn12)C=O
SMILES	CACTVS	3.341	NC(=O)C=CC(C[SH](=O)=O)=C(Nc1n2ccccc2cc1C=O)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	c1ccn2c(c1)cc(c2NC(=C(CS(=O)=O)C=CC(=O)N)C(=O)O)C=O
Canonical SMILES	CACTVS	3.341	NC(=O)\C=C\C(C[SH](=O)=O)=C(\Nc1n2ccccc2cc1C=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccn2c(c1)cc(c2N/C(=C(\CS(=O)=O)/C=CC(=O)N)/C(=O)O)C=O
InChI	InChI	1.03	InChI=1S/C16H15N3O6S/c17-13(21)5-4-10(9-26(24)25)14(16(22)23)18-15-11(8-20)7-12-3-1-2-6-19(12)15/h1-8,18,26H,9H2,(H2,17,21)(H,22,23)/b5-4+,14-10-
InChIKey	InChI	1.03	ARSFRLAHCNFFCE-IBXIYJDRSA-N

Drug Info: DrugBank

DrugBank ID	DB02876
Name	3-(4-carbamoyl-1-carboxy-2-methylsulfonyl-buta-1,3-dienylamino)-indolizine-2-carboxylic acid
Groups	experimental
Synonyms	3-(4-carbamoyl-1-carboxy-2-methylsulfonyl-buta-1,3-dienylamino)-indolizine-2-carboxylic acid

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Beta-lactamase	MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAV...	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