ISDA: 7EDZ

Structural Complex

Chemical ID: J1O

IUPAC Name: 4-[[(2R)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]butanoic acid

Formal Charge: 0

Type: non-polymer

Physiochemical Descriptor:

Formula: C10 H20 N O8 P

Molecular weight: 313.241

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 5

Rotatable Bonds: 14

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C10H20NO8P/c1-10(2,6-19-20(16,17)18)8(14)9(15)11-5-3-4-7(12)13/h8,14H,3-6H2,1-2H3,(H,11,15)(H,12,13)(H2,16,17,18)/t8-/m0/s1
InChIKey	InChI	1.03	PLUYTYOYZMZCNI-QMMMGPOBSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCCC(O)=O
SMILES	CACTVS	3.385	CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCCC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCCC(=O)O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(COP(=O)(O)O)C(C(=O)NCCCC(=O)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	13924425