ISDA: 4Q9K

Structural Complex

Chemical ID: PRD_001234

IUPAC Name: cyclic-tris-leucylselenazole

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C27 H36 N6 O3 Se3

Molecular weight: 729.493

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(4R,11R,18S)-4,11,18-tris(2-methylpropyl)-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C3NC(c1[se]cc(n1)C(=O)NC(c4nc(C(=O)NC(c2[se]cc3n2)CC(C)C)c[se]4)CC(C)C)CC(C)C
InChI	InChI	1.03	InChI=1S/C27H36N6O3Se3/c1-13(2)7-16-25-31-20(10-37-25)23(35)29-18(9-15(5)6)27-33-21(12-39-27)24(36)30-17(8-14(3)4)26-32-19(11-38-26)22(34)28-16/h10-18H,7-9H2,1-6H3,(H,28,34)(H,29,35)(H,30,36)
InChIKey	InChI	1.03	HOJGTOQKNJHQCA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)C[C@@H]1NC(=O)c2c[se]c(n2)[C@H](CC(C)C)NC(=O)c3c[se]c(n3)[C@H](CC(C)C)NC(=O)c4c[se]c1n4
SMILES	CACTVS	3.385	CC(C)C[CH]1NC(=O)c2c[se]c(n2)[CH](CC(C)C)NC(=O)c3c[se]c(n3)[CH](CC(C)C)NC(=O)c4c[se]c1n4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)C[C@H]1c2nc(c[se]2)C(=O)N[C@H](c3nc(c[se]3)C(=O)N[C@H](c4nc(c[se]4)C(=O)N1)CC(C)C)CC(C)C
SMILES	OpenEye OEToolkits	1.7.6	CC(C)CC1c2nc(c[se]2)C(=O)NC(c3nc(c[se]3)C(=O)NC(c4nc(c[se]4)C(=O)N1)CC(C)C)CC(C)C

Chemical Database Mapping

Database	Reference ID
PubChem	139592417