ISDA: 9QJF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I66

IUPAC Name: Aspartyl-S-Lipoyllysine-amide dipeptide, oxidized

Formal Charge: 0

Type: peptide-like

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 H32 N4 O5 S2

Molecular weight: 448.600

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 5

Rotatable Bonds: 16

Heavy Atoms: 29

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H32N4O5S2/c19-13(11-16(24)25)18(27)22-14(17(20)26)6-3-4-9-21-15(23)7-2-1-5-12-8-10-28-29-12/h12-14H,1-11,19H2,(H2,20,26)(H,21,23)(H,22,27)(H,24,25)/t12-,13?,14+/m0/s1
InChIKey	InChI	1.06	ZPEBXPMXEYTCQW-SMEJFCCLSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(CC(O)=O)C(=O)N[C@H](CCCCNC(=O)CCCC[C@H]1CCSS1)C(N)=O
SMILES	CACTVS	3.385	NC(CC(O)=O)C(=O)N[CH](CCCCNC(=O)CCCC[CH]1CCSS1)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1CSS[C@H]1CCCCC(=O)NCCCC[C@H](C(=O)N)NC(=O)C(CC(=O)O)N
SMILES	OpenEye OEToolkits	2.0.7	C1CSSC1CCCCC(=O)NCCCCC(C(=O)N)NC(=O)C(CC(=O)O)N