ISDA: 3M30

Structural Complex

Chemical ID: XP9

IUPAC Name: O-phosphono-N-(9-sulfanylnonanoyl)-L-threonine

Formal Charge: 0

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C13 H26 N O7 P S

Molecular weight: 371.387

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 5

Rotatable Bonds: 17

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	O-phosphono-N-(9-sulfanylnonanoyl)-L-threonine
OpenEye OEToolkits	1.7.0	(2S,3R)-3-phosphonooxy-2-(9-sulfanylnonanoylamino)butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(NC(=O)CCCCCCCCS)C(OP(=O)(O)O)C
SMILES_CANONICAL	CACTVS	3.370	C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CCCCCCCCS)C(O)=O
SMILES	CACTVS	3.370	C[CH](O[P](O)(O)=O)[CH](NC(=O)CCCCCCCCS)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCCCS)OP(=O)(O)O
SMILES	OpenEye OEToolkits	1.7.0	CC(C(C(=O)O)NC(=O)CCCCCCCCS)OP(=O)(O)O
InChI	InChI	1.03	InChI=1S/C13H26NO7PS/c1-10(21-22(18,19)20)12(13(16)17)14-11(15)8-6-4-2-3-5-7-9-23/h10,12,23H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)/t10-,12+/m1/s1
InChIKey	InChI	1.03	WUTPSGIFCCYDED-PWSUYJOCSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	46870020
ZINC	ZINC000058650838