ISDA: 9V13

A1L9R

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1L9R

IUPAC Name: ~{N}-(2-phenylethyl)-4-purin-7-ylsulfonyl-benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCCc1ccccc1)c1ccc(S(=O)(=O)n2cnc3ncncc32)cc1

InChI: InChI=1S/C20H17N5O3S/c26-20(22-11-10-15-4-2-1-3-5-15)16-6-8-17(9-7-16)29(27,28)25-14-24-19-18(25)12-21-13-23-19/h1-9,12-14H,10-11H2,(H,22,26)

InChI Key: LDWRKFQHOWXYBS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H17 N5 O3 S

Molecular weight: 407.446

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(2-phenylethyl)-4-purin-7-ylsulfonyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H17N5O3S/c26-20(22-11-10-15-4-2-1-3-5-15)16-6-8-17(9-7-16)29(27,28)25-14-24-19-18(25)12-21-13-23-19/h1-9,12-14H,10-11H2,(H,22,26)
InChIKey	InChI	1.06	LDWRKFQHOWXYBS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(NCCc1ccccc1)c2ccc(cc2)[S](=O)(=O)n3cnc4ncncc34
SMILES	CACTVS	3.385	O=C(NCCc1ccccc1)c2ccc(cc2)[S](=O)(=O)n3cnc4ncncc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCNC(=O)c2ccc(cc2)S(=O)(=O)n3cnc4c3cncn4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCNC(=O)c2ccc(cc2)S(=O)(=O)n3cnc4c3cncn4

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