ISDA: 9QL2

Structural Complex

Chemical ID: A1I64

IUPAC Name: Aspartyl-lipoyllysine-amide dipeptide, reduced

Formal Charge: 0

Type: peptide-like

Physiochemical Descriptor:

Formula: C18 H34 N4 O5 S2

Molecular weight: 450.616

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 7

Rotatable Bonds: 20

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-azanyl-4-[[1-azanyl-6-[[(6~{R})-6,8-bis(sulfanyl)octanoyl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-oxidanylidene-butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H34N4O5S2/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(29)8-10-28/h12-14,28-29H,1-11,19H2,(H2,20,26)(H,21,23)(H,22,27)(H,24,25)/t12-,13?,14?/m1/s1
InChIKey	InChI	1.06	SHIRUYFMGIGUGW-IYXRBSQSSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(CC(O)=O)C(=O)NC(CCCCNC(=O)CCCC[C@@H](S)CCS)C(N)=O
SMILES	CACTVS	3.385	NC(CC(O)=O)C(=O)NC(CCCCNC(=O)CCCC[CH](S)CCS)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C(CCC(=O)NCCCCC(C(=O)N)NC(=O)C(CC(=O)O)N)C[C@H](CCS)S
SMILES	OpenEye OEToolkits	2.0.7	C(CCC(=O)NCCCCC(C(=O)N)NC(=O)C(CC(=O)O)N)CC(CCS)S