ISDA: 9W0L

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EUC

IUPAC Name: [(2~{R})-2-azanyl-4-[2-chloranyl-4-(3-hydroxyphenyl)sulfanyl-phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Sc2ccccc2)cc1

InChI: InChI=1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H

InChI Key: LTYMSROWYAPPGB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H21 Cl N O6 P S

Molecular weight: 433.844

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 5

Rotatable Bonds: 14

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(2~{R})-2-azanyl-4-[2-chloranyl-4-(3-hydroxyphenyl)sulfanyl-phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H21ClNO6PS/c18-16-9-15(27-14-3-1-2-13(21)8-14)5-4-12(16)6-7-17(19,10-20)11-25-26(22,23)24/h1-5,8-9,20-21H,6-7,10-11,19H2,(H2,22,23,24)/t17-/m1/s1
InChIKey	InChI	1.06	YKFYJMGZQBDOPG-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@](CO)(CCc1ccc(Sc2cccc(O)c2)cc1Cl)CO[P](O)(O)=O
SMILES	CACTVS	3.385	N[C](CO)(CCc1ccc(Sc2cccc(O)c2)cc1Cl)CO[P](O)(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Sc2ccc(c(c2)Cl)CC[C@@](CO)(COP(=O)(O)O)N)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Sc2ccc(c(c2)Cl)CCC(CO)(COP(=O)(O)O)N)O