BioLiP

PDB

BioLiP

PDB CCD ID:

END

Number of entries in BioLiP:

Chemical formula:

C17 H24 O7

InChI:

InChI=1S/C17H24O7/c18-8-14-9(19)4-5-10-12(23-14)7-13-17(24-10)15(20)16-11(22-13)3-1-2-6-21-16/h1-2,4-5,9-20H,3,6-8H2/t9-,10+,11-,12-,13+,14+,15+,16-,17+/m0/s1

InChIKey:

VJZKPEAYONAPBB-MRBBLFKKSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC[CH]1O[CH]2C[CH]3O[CH]4CC=CCO[CH]4[CH](O)[CH]3O[CH]2C=C[CH]1O
OpenEye OEToolkits 1.5.0	C1C=CCO[C@H]2[C@H]1O[C@@H]3C[C@H]4[C@@H](C=C[C@@H]([C@H](O4)CO)O)O[C@H]3[C@@H]2O
CACTVS 3.341	OC[C@H]1O[C@H]2C[C@H]3O[C@H]4CC=CCO[C@@H]4[C@@H](O)[C@@H]3O[C@@H]2C=C[C@@H]1O
OpenEye OEToolkits 1.5.0	C1C=CCOC2C1OC3CC4C(C=CC(C(O4)CO)O)OC3C2O
ACDLabs 10.04	O2C(C(O)C=CC3OC1C(O)C4OCC=CCC4OC1CC23)CO

Name:

1,6:5,9:8,12:11,16-TETRAANHYDRO-2,3,4,10,13,14-HEXADEOXY-D-GLYCERO-D-ALLO-D-GULO-HEPTADECA-2,13-DIENITOL

ZINC:

ZINC000058632967

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).