ISDA: 3N6I

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: XD1

IUPAC Name: (2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CSCN1

InChI: InChI=1S/C3H7NS/c1-2-5-3-4-1/h4H,1-3H2

InChI Key: OGYGFUAIIOPWQD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H14 N2 O3 S

Molecular weight: 218.273

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
OpenEye OEToolkits	1.7.6	(2R,4S)-2-[(1R)-1-azanyl-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C1NC(SC1(C)C)C(N)C=O
InChI	InChI	1.03	InChI=1S/C8H14N2O3S/c1-8(2)5(7(12)13)10-6(14-8)4(9)3-11/h3-6,10H,9H2,1-2H3,(H,12,13)/t4-,5+,6-/m1/s1
InChIKey	InChI	1.03	SVTWYXMNISTMAS-NGJCXOISSA-N
SMILES_CANONICAL	CACTVS	3.370	CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](N)C=O
SMILES	CACTVS	3.370	CC1(C)S[CH](N[CH]1C(O)=O)[CH](N)C=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC1([C@@H](N[C@H](S1)[C@@H](C=O)N)C(=O)O)C
SMILES	OpenEye OEToolkits	1.7.6	CC1(C(NC(S1)C(C=O)N)C(=O)O)C

Chemical Database Mapping

Database	Reference ID
PubChem	137350156
ZINC	ZINC000103561120