ISDA: 9OLE

A1CCL
SO4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CCL

IUPAC Name: (7S)-8-cyclopentyl-5-methyl-7-[(pyridin-2-yl)methyl]-2-{[5-(1H-tetrazol-5-yl)-1,3-thiazol-2-yl]amino}-7,8-dihydropteridin-6(5H)-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1Nc2cnc(Nc3ncc(-c4nnn[nH]4)s3)nc2N(C2CCCC2)[C@@H]1Cc1ccccn1

InChI: InChI=1S/C21H21N11OS/c33-19-15(9-12-5-3-4-8-22-12)32(13-6-1-2-7-13)18-14(25-19)10-23-20(26-18)27-21-24-11-16(34-21)17-28-30-31-29-17/h3-5,8,10-11,13,15H,1-2,6-7,9H2,(H,25,33)(H,23,24,26,27)(H,28,29,30,31)/t15-/m1/s1

InChI Key: GQLHOSSNXDPGMZ-OAHLLOKOSA-N

Physiochemical Descriptor:

Formula: C22 H23 N11 O S

Molecular weight: 489.556

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(7S)-8-cyclopentyl-5-methyl-7-[(pyridin-2-yl)methyl]-2-{[5-(1H-tetrazol-5-yl)-1,3-thiazol-2-yl]amino}-7,8-dihydropteridin-6(5H)-one
OpenEye OEToolkits	3.1.0.0	(7~{R})-8-cyclopentyl-5-methyl-7-(pyridin-2-ylmethyl)-2-[[5-(1~{H}-1,2,3,4-tetrazol-5-yl)-1,3-thiazol-2-yl]amino]-7~{H}-pteridin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1C(Cc2ccccn2)N(C2CCCC2)c2nc(ncc2N1C)Nc1ncc(s1)c1nnn[NH]1
InChI	InChI	1.06	InChI=1S/C22H23N11OS/c1-32-16-11-24-21(27-22-25-12-17(35-22)18-28-30-31-29-18)26-19(16)33(14-7-2-3-8-14)15(20(32)34)10-13-6-4-5-9-23-13/h4-6,9,11-12,14-15H,2-3,7-8,10H2,1H3,(H,24,25,26,27)(H,28,29,30,31)
InChIKey	InChI	1.06	OOQOUJBOVBXCSX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)[C@@H](Cc2ccccn2)N(C3CCCC3)c4nc(Nc5sc(cn5)c6[nH]nnn6)ncc14
SMILES	CACTVS	3.385	CN1C(=O)[CH](Cc2ccccn2)N(C3CCCC3)c4nc(Nc5sc(cn5)c6[nH]nnn6)ncc14
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN1c2cnc(nc2N([C@@H](C1=O)Cc3ccccn3)C4CCCC4)Nc5ncc(s5)c6[nH]nnn6
SMILES	OpenEye OEToolkits	3.1.0.0	CN1c2cnc(nc2N(C(C1=O)Cc3ccccn3)C4CCCC4)Nc5ncc(s5)c6[nH]nnn6

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