ISDA: 8AUP

Structural Complex

Chemical ID: O93

IUPAC Name: 2-[(1~{R},3~{R},4~{S})-3-azanyl-3-carboxy-4-[(dimethylamino)methyl]cyclohexyl]ethyl-$l^{3}-oxidanyl-bis(oxidanyl)boron

Formal Charge: 0

Type: non-polymer

Physiochemical Descriptor:

Formula: C12 H26 B N2 O5

Molecular weight: 289.156

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[(1~{R},3~{R},4~{S})-3-azanyl-3-carboxy-4-[(dimethylamino)methyl]cyclohexyl]ethyl-tris(oxidanyl)boron

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H26BN2O5/c1-15(2)8-10-4-3-9(5-6-13(18,19)20)7-12(10,14)11(16)17/h9-10,18-20H,3-8,14H2,1-2H3,(H,16,17)/t9-,10-,12+/m0/s1
InChIKey	InChI	1.06	ZPCRPJLWSFDCHD-JBLDHEPKSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)C[C@@H]1CC[C@@H](CC[B](O)(O)O)C[C@]1(N)C(O)=O
SMILES	CACTVS	3.385	CN(C)C[CH]1CC[CH](CC[B](O)(O)O)C[C]1(N)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	B(CC[C@@H]1CC[C@H]([C@](C1)(C(=O)O)N)CN(C)C)(O)(O)O
SMILES	OpenEye OEToolkits	2.0.7	B(CCC1CCC(C(C1)(C(=O)O)N)CN(C)C)(O)(O)O