ISDA: 9MAR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ENI

IUPAC Name: 7-[[4-[3-(aminomethyl)phenyl]-1,2,3-triazol-1-yl]methyl]-2-oxidanyl-3~{H}-1,4,2-benzodioxaborinine-8-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: B1COc2ccc(Cn3cc(-c4ccccc4)nn3)cc2O1

InChI: InChI=1S/C16H14BN3O2/c1-2-4-13(5-3-1)14-10-20(19-18-14)9-12-6-7-15-16(8-12)22-17-11-21-15/h1-8,10,17H,9,11H2

InChI Key: AMJGTCHDZUXFTG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H17 B N4 O5

Molecular weight: 380.162

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 3

Rotatable Bonds: 7

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	7-[[4-[3-(aminomethyl)phenyl]-1,2,3-triazol-1-yl]methyl]-2-oxidanyl-3~{H}-1,4,2-benzodioxaborinine-8-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H17BN4O5/c20-7-11-2-1-3-12(6-11)14-9-23(22-21-14)8-13-4-5-15-17(16(13)18(24)25)28-19(26)10-27-15/h1-6,9,26H,7-8,10,20H2,(H,24,25)
InChIKey	InChI	1.06	RZMXCKZSOHOQTR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NCc1cccc(c1)c2cn(Cc3ccc4OCB(O)Oc4c3C(O)=O)nn2
SMILES	CACTVS	3.385	NCc1cccc(c1)c2cn(Cc3ccc4OCB(O)Oc4c3C(O)=O)nn2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	B1(COc2ccc(c(c2O1)C(=O)O)Cn3cc(nn3)c4cccc(c4)CN)O
SMILES	OpenEye OEToolkits	2.0.7	B1(COc2ccc(c(c2O1)C(=O)O)Cn3cc(nn3)c4cccc(c4)CN)O