ISDA: 4OLG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 2TV

IUPAC Name: (2R,5Z)-5-[(acetyloxy)methylidene]-2-[(1R)-1-(formylamino)-2-oxoethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C=C1C=NCSC1

InChI: InChI=1S/C5H7NS/c1-5-2-6-4-7-3-5/h2H,1,3-4H2

InChI Key: GUJQNQGGDKXVBY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H12 N2 O6 S

Molecular weight: 300.288

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(2R,5Z)-5-[(acetyloxy)methylidene]-2-[(1R)-1-(formylamino)-2-oxoethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
OpenEye OEToolkits	1.7.6	(5Z)-5-(acetyloxymethylidene)-2-(1-formamido-2-oxidanylidene-ethyl)-2H-1,3-thiazine-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=CC(NC=O)C1N=C(\C(=C\OC(=O)C)CS1)C(=O)O
InChI	InChI	1.03	InChI=1S/C11H12N2O6S/c1-6(16)19-3-7-4-20-10(8(2-14)12-5-15)13-9(7)11(17)18/h2-3,5,8,10H,4H2,1H3,(H,12,15)(H,17,18)/b7-3+/t8-,10-/m1/s1
InChIKey	InChI	1.03	FUAVSDQKXSFRBB-WPGHDDCOSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(=O)O\C=C1/CS[C@@H](N=C1C(O)=O)[C@H](NC=O)C=O
SMILES	CACTVS	3.370	CC(=O)OC=C1CS[CH](N=C1C(O)=O)[CH](NC=O)C=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(=O)O/C=C/1\CSC(N=C1C(=O)O)C(C=O)NC=O
SMILES	OpenEye OEToolkits	1.7.6	CC(=O)OC=C1CSC(N=C1C(=O)O)C(C=O)NC=O

Chemical Database Mapping

Database	Reference ID
PubChem	137348083
ZINC	ZINC000098208276