ISDA: 9UG4

A1L84
SO4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1L84

IUPAC Name: (2~{R},3~{R},4~{S},5~{R},6~{R})-2-[[3-[bis(oxidanyl)amino]phenyl]methoxy-methyl-amino]-6-(hydroxymethyl)-4-[5-[3,4,5-tris(fluoranyl)phenyl]-1,2-dihydro-1,2,3-triazol-3-yl]oxane-3,5-diol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1=C(c2ccccc2)NNN1[C@H]1CCO[C@@H](NOCc2ccccc2)C1

InChI: InChI=1S/C20H24N4O2/c1-3-7-16(8-4-1)15-26-22-20-13-18(11-12-25-20)24-14-19(21-23-24)17-9-5-2-6-10-17/h1-10,14,18,20-23H,11-13,15H2/t18-,20+/m0/s1

InChI Key: LXGFBQMLBRCEES-AZUAARDMSA-N

Physiochemical Descriptor:

Formula: C22 H26 F3 N5 O7

Molecular weight: 529.466

Hydrogen Bond Acceptor: 12

Hydrogen Bond Donor: 7

Rotatable Bonds: 14

Heavy Atoms: 37

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R},3~{R},4~{S},5~{R},6~{R})-2-[[3-[bis(oxidanyl)amino]phenyl]methoxy-methyl-amino]-6-(hydroxymethyl)-4-[5-[3,4,5-tris(fluoranyl)phenyl]-1,2-dihydro-1,2,3-triazol-3-yl]oxane-3,5-diol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H26F3N5O7/c1-28(36-10-11-3-2-4-13(5-11)30(34)35)22-21(33)19(20(32)17(9-31)37-22)29-8-16(26-27-29)12-6-14(23)18(25)15(24)7-12/h2-8,17,19-22,26-27,31-35H,9-10H2,1H3/t17-,19+,20+,21-,22-/m1/s1
InChIKey	InChI	1.06	MDUJDVRCJFHQJN-WHCFWRGISA-N
SMILES_CANONICAL	CACTVS	3.385	CN(OCc1cccc(c1)N(O)O)[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)N3NNC(=C3)c4cc(F)c(F)c(F)c4
SMILES	CACTVS	3.385	CN(OCc1cccc(c1)N(O)O)[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)N3NNC(=C3)c4cc(F)c(F)c(F)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)N2C=C(NN2)c3cc(c(c(c3)F)F)F)O)OCc4cccc(c4)N(O)O
SMILES	OpenEye OEToolkits	2.0.7	CN(C1C(C(C(C(O1)CO)O)N2C=C(NN2)c3cc(c(c(c3)F)F)F)O)OCc4cccc(c4)N(O)O

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