ISDA: 1BS1

Structural Complex

Chemical ID: DAA

IUPAC Name: 8-AMINO-7-CARBOXYAMINO-NONANOIC ACID WITH ALUMINUM FLUORIDE

Formal Charge: -2

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C10 H19 Al F3 N2 O4

Molecular weight: 315.246

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	{(7R,8S)-8-amino-7-[(carboxy-kappaO)amino]nonanoato}(trifluoro)aluminate(1-)
OpenEye OEToolkits	1.5.0	[(2S,3R)-2-amino-9-hydroxy-9-oxo-nonan-3-yl]carbamoyloxy-trifluoro-aluminum

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	F[Al-](F)(F)OC(=O)NC(C(N)C)CCCCCC(=O)O
SMILES_CANONICAL	CACTVS	3.341	C[C@H](N)[C@@H](CCCCCC(O)=O)NC(=O)O[Al-](F)(F)F
SMILES	CACTVS	3.341	C[CH](N)[CH](CCCCCC(O)=O)NC(=O)O[Al-](F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@@H]([C@@H](CCCCCC(=O)O)NC(=O)O[Al-](F)(F)F)N
SMILES	OpenEye OEToolkits	1.5.0	CC(C(CCCCCC(=O)O)NC(=O)O[Al-](F)(F)F)N
InChI	InChI	1.03	InChI=1S/C10H20N2O4.Al.3FH/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14;;;;/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16);;3*1H/q;+3;;;/p-4/t7-,8+;;;;/m0..../s1
InChIKey	InChI	1.03	YXYIADHJEQLYPU-JWQBCWJNSA-J

Chemical Database Mapping

Database	Reference ID
PubChem	42626529