SEQ2FUN

BioLiP

PDB CCD ID: TL1
Number of entries in BioLiP: 1
Chemical formula: C20 H22 N4 O4
InChI: InChI=1S/C20H22N4O4/c21-19(22)11-3-1-5-13(7-11)27-15-9-25-18-16(10-26-17(15)18)28-14-6-2-4-12(8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17-,18-/m1/s1
InChIKey: IBIUTOFGXGGVKQ-XMTFNYHQSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O(c1cc(C(=[N@H])N)ccc1)C3C4OCC(Oc2cc(C(=[N@H])N)ccc2)C4OC3
CACTVS 3.341NC(=N)c1cccc(O[CH]2CO[CH]3[CH](CO[CH]23)Oc4cccc(c4)C(N)=N)c1
CACTVS 3.341NC(=N)c1cccc(O[C@@H]2CO[C@@H]3[C@H](CO[C@H]23)Oc4cccc(c4)C(N)=N)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)OC2COC3C2OCC3Oc4cccc(c4)C(=N)N)C(=N)N
OpenEye OEToolkits 1.5.0c1cc(cc(c1)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3Oc4cccc(c4)C(=N)N)C(=N)N
Name:2,5-BIS-O-{3-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL;
2,5-O,O-BIS-(3',3"-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-SORBITOL
DrugBank: DB04790
ZINC: ZINC000003990712
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).