ISDA: 9QKU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I7Z

IUPAC Name: Oxidized Aspartyl-S-Lipoyllysine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CSSC1

InChI: InChI=1S/C3H6S2/c1-2-4-5-3-1/h1-3H2

InChI Key: MUZIZEZCKKMZRT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H31 N3 O6 S2

Molecular weight: 449.585

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 5

Rotatable Bonds: 16

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R})-2-[[(2~{S})-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-6-[5-[(3~{S})-1,2-dithiolan-3-yl]pentanoylamino]hexanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H31N3O6S2/c19-13(11-16(23)24)17(25)21-14(18(26)27)6-3-4-9-20-15(22)7-2-1-5-12-8-10-28-29-12/h12-14H,1-11,19H2,(H,20,22)(H,21,25)(H,23,24)(H,26,27)/t12-,13-,14+/m0/s1
InChIKey	InChI	1.06	SIKSHIXDPSEBAE-MELADBBJSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H](CC(O)=O)C(=O)N[C@H](CCCCNC(=O)CCCC[C@H]1CCSS1)C(O)=O
SMILES	CACTVS	3.385	N[CH](CC(O)=O)C(=O)N[CH](CCCCNC(=O)CCCC[CH]1CCSS1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1CSS[C@H]1CCCCC(=O)NCCCC[C@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N
SMILES	OpenEye OEToolkits	2.0.7	C1CSSC1CCCCC(=O)NCCCCC(C(=O)O)NC(=O)C(CC(=O)O)N