ISDA: 7YU7

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: K6L

IUPAC Name: [(2~{R})-2-[5-(2-hexylphenyl)pentanoylamino]-3-oxidanyl-propyl] dihydrogen phosphate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H34 N O6 P

Molecular weight: 415.461

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 4

Rotatable Bonds: 19

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(2~{R})-2-[5-(2-hexylphenyl)pentanoylamino]-3-oxidanyl-propyl] dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H34NO6P/c1-2-3-4-5-10-17-11-6-7-12-18(17)13-8-9-14-20(23)21-19(15-22)16-27-28(24,25)26/h6-7,11-12,19,22H,2-5,8-10,13-16H2,1H3,(H,21,23)(H2,24,25,26)/t19-/m1/s1
InChIKey	InChI	1.06	LYWONSBDWRVEKO-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCc1ccccc1CCCCC(=O)N[C@H](CO)CO[P](O)(O)=O
SMILES	CACTVS	3.385	CCCCCCc1ccccc1CCCCC(=O)N[CH](CO)CO[P](O)(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCc1ccccc1CCCCC(=O)N[C@H](CO)COP(=O)(O)O
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCc1ccccc1CCCCC(=O)NC(CO)COP(=O)(O)O

Chemical Database Mapping

Database	Reference ID
PubChem	141702624