ISDA: 9RGU

Structural Complex

Chemical ID: A1JF6

IUPAC Name: ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]ethyl] (3~{S})-3-oxidanylhexanethioate

Formal Charge: 0

Type: non-polymer

Physiochemical Descriptor:

Formula: C17 H32 N2 O6 S

Molecular weight: 392.511

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 5

Rotatable Bonds: 19

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]ethyl] (3~{S})-3-oxidanylhexanethioate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H32N2O6S/c1-4-5-12(21)10-14(23)26-9-8-18-13(22)6-7-19-16(25)15(24)17(2,3)11-20/h12,15,20-21,24H,4-11H2,1-3H3,(H,18,22)(H,19,25)/t12-,15-/m0/s1
InChIKey	InChI	1.06	WQCXHMOMBLSEDZ-WFASDCNBSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
SMILES	CACTVS	3.385	CCC[CH](O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O
SMILES	OpenEye OEToolkits	2.0.7	CCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)CO)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	164888860