ISDA: 7MDC

Structural Complex

Chemical ID: YX7

IUPAC Name: [(1S)-3-amino-1-(hexanoylamino)-3-oxopropyl]boronic acid

Formal Charge: 0

Type: non-polymer

Physiochemical Descriptor:

Formula: C9 H19 B N2 O4

Molecular weight: 230.069

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 4

Rotatable Bonds: 11

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	[(1S)-3-amino-1-(hexanoylamino)-3-oxopropyl]boronic acid
OpenEye OEToolkits	2.0.7	[(1~{S})-3-azanyl-1-(hexanoylamino)-3-oxidanylidene-propyl]boronic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(CC(N)=O)B(O)O)CCCCC
InChI	InChI	1.03	InChI=1S/C9H19BN2O4/c1-2-3-4-5-9(14)12-7(10(15)16)6-8(11)13/h7,15-16H,2-6H2,1H3,(H2,11,13)(H,12,14)/t7-/m1/s1
InChIKey	InChI	1.03	JFQHYAGISMLDGO-SSDOTTSWSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCC(=O)N[C@H](CC(N)=O)B(O)O
SMILES	CACTVS	3.385	CCCCCC(=O)N[CH](CC(N)=O)B(O)O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	B([C@@H](CC(=O)N)NC(=O)CCCCC)(O)O
SMILES	OpenEye OEToolkits	2.0.7	B(C(CC(=O)N)NC(=O)CCCCC)(O)O

Chemical Database Mapping

Database	Reference ID
PubChem	165111581