ISDA: 9SS8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JPY

IUPAC Name: Rentiapril

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc([C@@H]2NCCS2)cc1

InChI: InChI=1S/C9H11NS/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5,9-10H,6-7H2/t9-/m1/s1

InChI Key: NXOMVTLTYYYYPC-SECBINFHSA-N

Physiochemical Descriptor:

Formula: C13 H15 N O4 S2

Molecular weight: 313.393

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R},4~{R})-2-(2-hydroxyphenyl)-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H15NO4S2/c15-10-4-2-1-3-8(10)12-14(11(16)5-6-19)9(7-20-12)13(17)18/h1-4,9,12,15,19H,5-7H2,(H,17,18)/t9-,12+/m0/s1
InChIKey	InChI	1.06	BSHDUMDXSRLRBI-JOYOIKCWSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@@H]1CS[C@@H](N1C(=O)CCS)c2ccccc2O
SMILES	CACTVS	3.385	OC(=O)[CH]1CS[CH](N1C(=O)CCS)c2ccccc2O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)[C@@H]2N([C@@H](CS2)C(=O)O)C(=O)CCS)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)C2N(C(CS2)C(=O)O)C(=O)CCS)O

Chemical Database Mapping