ISDA: 7X1T

Structural Complex

Chemical ID: PRD_002370

IUPAC Name: Taltirelin

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C17 H24 N7 O5

Molecular weight: 406.416

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(4~{S})-~{N}-[(2~{R})-1-[(2~{R})-2-aminocarbonylpyrrolidin-1-yl]-3-(1~{H}-imidazol-3-ium-4-yl)-1-oxidanylidene-propan-2-yl]-1-methyl-2,6-bis(oxidanylidene)-1,3-diazinane-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)/p+1/t10-,11+,12+/m0/s1
InChIKey	InChI	1.06	LQZAIAZUDWIVPM-QJPTWQEYSA-O
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)C[C@H](NC1=O)C(=O)N[C@H](Cc2c[nH]c[nH+]2)C(=O)N3CCC[C@@H]3C(N)=O
SMILES	CACTVS	3.385	CN1C(=O)C[CH](NC1=O)C(=O)N[CH](Cc2c[nH]c[nH+]2)C(=O)N3CCC[CH]3C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1C(=O)C[C@H](NC1=O)C(=O)N[C@H](Cc2c[nH]c[nH+]2)C(=O)N3CCC[C@@H]3C(=O)N
SMILES	OpenEye OEToolkits	2.0.7	CN1C(=O)CC(NC1=O)C(=O)NC(Cc2c[nH]c[nH+]2)C(=O)N3CCCC3C(=O)N