ISDA: 1Y5B

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: TL3

IUPAC Name: 2,5-BIS-O-{4-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3Oc2ccccc2)cc1

InChI: InChI=1S/C18H18O4/c1-3-7-13(8-4-1)21-15-11-19-18-16(12-20-17(15)18)22-14-9-5-2-6-10-14/h1-10,15-18H,11-12H2/t15-,16+,17-,18-/m1/s1

InChI Key: DPBNFKGELCKXOG-XMTFNYHQSA-N

Physiochemical Descriptor:

Formula: C20 H22 N4 O4

Molecular weight: 382.413

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 4

Rotatable Bonds: 6

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	1,4:3,6-dianhydro-2,5-bis-O-(4-carbamimidoylphenyl)-D-glucitol
OpenEye OEToolkits	1.5.0	4-[[(3R,3aR,6S,6aR)-6-(4-carbamimidoylphenoxy)-2,3,3a,5,6,6a-hexahydrofuro[4,5-b]furan-3-yl]oxy]benzenecarboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(c1ccc(C(=[N@H])N)cc1)C3C4OCC(Oc2ccc(C(=[N@H])N)cc2)C4OC3
SMILES_CANONICAL	CACTVS	3.341	NC(=N)c1ccc(O[C@@H]2CO[C@@H]3[C@H](CO[C@H]23)Oc4ccc(cc4)C(N)=N)cc1
SMILES	CACTVS	3.341	NC(=N)c1ccc(O[CH]2CO[CH]3[CH](CO[CH]23)Oc4ccc(cc4)C(N)=N)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=N)N)O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3Oc4ccc(cc4)C(=N)N
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(=N)N)OC2COC3C2OCC3Oc4ccc(cc4)C(=N)N
InChI	InChI	1.03	InChI=1S/C20H22N4O4/c21-19(22)11-1-5-13(6-2-11)27-15-9-25-18-16(10-26-17(15)18)28-14-7-3-12(4-8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17-,18-/m1/s1
InChIKey	InChI	1.03	CDEVHSIVANGYRI-XMTFNYHQSA-N

Chemical Database Mapping