ISDA: 9UEM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EO0

IUPAC Name: 9-[1-[~{N}-(2-fluoranylethyl)carbamimidoyl]azetidin-3-yl]oxy-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid

Formal Charge: -1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: [BH2-]1CCc2ccc(OC3CNC3)cc2O1

InChI: InChI=1S/C11H15BNO2/c1-2-9(14-10-6-13-7-10)5-11-8(1)3-4-12-15-11/h1-2,5,10,13H,3-4,6-7,12H2/q-1

InChI Key: MJORJKCMEXFWBP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H20 B F N3 O6

Molecular weight: 368.145

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 5

Rotatable Bonds: 7

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	9-[1-[~{N}-(2-fluoranylethyl)carbamimidoyl]azetidin-3-yl]oxy-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H20BFN3O6/c17-5-6-19-15(18)20-7-10(8-20)25-11-2-1-9-3-4-16(23,24)26-13(9)12(11)14(21)22/h1-2,10,23-24H,3-8H2,(H2,18,19)(H,21,22)/q-1
InChIKey	InChI	1.06	PUVJPVCMQAOWKT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1c(OC2CN(C2)C(=N)NCCF)ccc3CC[B-](O)(O)Oc13
SMILES	CACTVS	3.385	OC(=O)c1c(OC2CN(C2)C(=N)NCCF)ccc3CC[B-](O)(O)Oc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(/NCCF)\N1CC(C1)Oc2ccc3c(c2C(=O)O)O[B-](CC3)(O)O
SMILES	OpenEye OEToolkits	2.0.7	[B-]1(CCc2ccc(c(c2O1)C(=O)O)OC3CN(C3)C(=N)NCCF)(O)O

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