Chemical Components in the PDB

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TL3 : Summary

Code

TL3

One-letter code

X

Molecule name

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

Synonyms

2,5-O,O-BIS-{4',4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D-SORBITOL

Systematic names

ProgramVersionName
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

Formula

C20 H22 N4 O4

Formal charge

0

Molecular weight

382.413 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(c1ccc(C(=[N@H])N)cc1)C3C4OCC(Oc2ccc(C(=[N@H])N)cc2)C4OC3
SMILES CACTVS 3.341 NC(=N)c1ccc(O[CH]2CO[CH]3[CH](CO[CH]23)Oc4ccc(cc4)C(N)=N)cc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=N)N)OC2COC3C2OCC3Oc4ccc(cc4)C(=N)N
Canonical SMILES 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
Canonical SMILES 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

IUPAC InChI

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

IUPAC InChI key

CDEVHSIVANGYRI-XMTFNYHQSA-N
TL3

wwPDB Information

Atom count

50 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-12-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned