BioLiP

PDB

BioLiP

PDB CCD ID:

TL2

Number of entries in BioLiP:

Chemical formula:

C20 H22 N4 O4

InChI:

InChI=1S/C20H22N4O4/c21-19(22)11-4-6-13(7-5-11)27-15-9-25-18-16(10-26-17(15)18)28-14-3-1-2-12(8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17+,18+/m0/s1

InChIKey:

DKBAWRNTUZFJKV-BSDSXHPESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	[H]N=C(c1ccc(cc1)OC2COC3C2OCC3Oc4cccc(c4)C(=N)N)N
ACDLabs 10.04	O(c1ccc(C(=[N@H])N)cc1)C3C4OCC(Oc2cc(C(=[N@H])N)ccc2)C4OC3
CACTVS 3.341	NC(=N)c1ccc(O[C@H]2CO[C@@H]3[C@@H](CO[C@H]23)Oc4cccc(c4)C(N)=N)cc1
OpenEye OEToolkits 1.5.0	[H]/N=C(\c1ccc(cc1)O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3Oc4cccc(c4)C(=N)N)/N
CACTVS 3.341	NC(=N)c1ccc(O[CH]2CO[CH]3[CH](CO[CH]23)Oc4cccc(c4)C(N)=N)cc1

Name:

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

DrugBank:

DB04791

ZINC:

ZINC000001491358

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).