Structural Complex
Chemical ID: K93
IUPAC Name: 9$l^{3},11-dioxa-1$l^{4},19$l^{4},22$l^{4},27$l^{4},28$l^{4}-pentaza-10$l^{7}-lutetanonacyclo[17.5.2.1^{3,7}.1^{10,13}.0^{1,10}.0^{10,19}.0^{10,22}.0^{10,28}.0^{17,27}]octacosa-3(28),4,6,13(27),14,16-hexaene-8,12-dione
Formal Charge: 2
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1cc[n](->[Lu+3]234<-[n]5ccccc5C[N]->25CC[NH]->3CC[NH]->4CC5)cc1
InChI: ?
InChI Key: ?
Physiochemical Descriptor:
Formula: C20 H24 Lu N5 O4
Molecular weight: 573.403
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 2
Rotatable Bonds: 6
Heavy Atoms: 30
Systematic name
Program Version Descriptor
ACDLabs 14.52 (6-{[(1S,4R,7S)-4-{[6-(carboxy-kappaO)pyridin-2-yl-kappaN]methyl}-1,4,7-triazonan-1-yl-kappa~3~N~1~,N~4~,N~7~]methyl}pyridine-2-carboxylato-kappa~2~N,O)lutetium
OpenEye OEToolkits 3.1.0.0 9$l^{3},11-dioxa-1$l^{4},19$l^{4},22$l^{4},27$l^{4},28$l^{4}-pentaza-10$l^{7}-lutetanonacyclo[17.5.2.1^{3,7}.1^{10,13}.0^{1,10}.0^{10,19}.0^{10,22}.0^{10,28}.0^{17,27}]octacosa-3(28),4,6,13(27),14,16-hexaene-8,12-dione
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C1[OH][Lu]23456OC(=O)c7cccc(CN85CC[NH]4CCN6(Cc4cccc1n43)CC8)n72
InChI InChI 1.06 InChI=1S/C20H25N5O4.Lu/c26-19(27)17-5-1-3-15(22-17)13-24-9-7-21-8-10-25(12-11-24)14-16-4-2-6-18(23-16)20(28)29;/h1-6,21H,7-14H2,(H,26,27)(H,28,29);/q;+1/p-1
InChIKey InChI 1.06 ZJNYWMGNALTZQP-UHFFFAOYSA-M
SMILES_CANONICAL CACTVS 3.385 OC(=O)c1cccc(CN2CCNCCN(CC2)Cc3cccc(n3)C(=O)O[Lu])n1
SMILES CACTVS 3.385 OC(=O)c1cccc(CN2CCNCCN(CC2)Cc3cccc(n3)C(=O)O[Lu])n1
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C1C[N]23CC[N]45[Lu]267([NH]1CC4)([N]8=C(C3)C=CC=C8C(=O)[OH]6)[N]9=C(C=CC=C9C5)C(=O)O7
SMILES OpenEye OEToolkits 3.1.0.0 C1C[N]23CC[N]45[Lu]267([NH]1CC4)([N]8=C(C3)C=CC=C8C(=O)[OH]6)[N]9=C(C=CC=C9C5)C(=O)O7
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