ISDA: 11IZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C9F

IUPAC Name: 5'-O-({4-[(5-{4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanamido}pentyl)(hydroxy)amino]-4-oxobutanoyl}sulfamoyl)adenosine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ncc2ncn([C@H]3CCCO3)c2n1

InChI: InChI=1S/C9H10N4O/c1-2-8(14-3-1)13-6-12-7-4-10-5-11-9(7)13/h4-6,8H,1-3H2/t8-/m1/s1

InChI Key: DAKONNSVCLKUJN-MRVPVSSYSA-N

Physiochemical Descriptor:

Formula: C28 H46 N10 O12 S

Molecular weight: 746.790

Hydrogen Bond Acceptor: 18

Hydrogen Bond Donor: 8

Rotatable Bonds: 28

Heavy Atoms: 51

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	5'-O-({4-[(5-{4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanamido}pentyl)(hydroxy)amino]-4-oxobutanoyl}sulfamoyl)adenosine
OpenEye OEToolkits	3.1.0.0	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[4-[5-[[4-[5-azanylpentyl(oxidanyl)amino]-4-oxidanylidene-butanoyl]amino]pentyl-oxidanyl-amino]-4-oxidanylidene-butanoyl]sulfamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChI	InChI	1.06	InChI=1S/C28H46N10O12S/c29-11-3-1-5-13-37(45)21(41)9-7-19(39)31-12-4-2-6-14-38(46)22(42)10-8-20(40)35-51(47,48)49-15-18-24(43)25(44)28(50-18)36-17-34-23-26(30)32-16-33-27(23)36/h16-18,24-25,28,43-46H,1-15,29H2,(H,31,39)(H,35,40)(H2,30,32,33)/t18-,24-,25-,28-/m1/s1
InChIKey	InChI	1.06	DTAWWDRDFOIVCY-JYQADIQDSA-N
SMILES_CANONICAL	CACTVS	3.385	NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
SMILES	CACTVS	3.385	NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O)O)N
SMILES	OpenEye OEToolkits	3.1.0.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O)O)N