BioLiP

PDB

BioLiP

PDB CCD ID:

88Q

Number of entries in BioLiP:

Chemical formula:

C12 H22 O6

InChI:

InChI=1S/C12H22O6/c13-5-11(15)3-1-9(17-7-11)10-2-4-12(16,6-14)8-18-10/h9-10,13-16H,1-8H2/t9-,10-,11-,12-/m0/s1

InChIKey:

FJMBBGDZFKPKCM-BJDJZHNGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[C@@]1(O)CC[C@H](OC1)[C@@H]2CC[C@](O)(CO)CO2
ACDLabs 12.01	OCC1(O)CCC(OC1)C2OCC(O)(CO)CC2
OpenEye OEToolkits 1.9.2	C1C[C@@](CO[C@@H]1[C@@H]2CC[C@@](CO2)(CO)O)(CO)O
OpenEye OEToolkits 1.9.2	C1CC(COC1C2CCC(CO2)(CO)O)(CO)O
CACTVS 3.385	OC[C]1(O)CC[CH](OC1)[CH]2CC[C](O)(CO)CO2

Name:

1,5:6,10-dianhydro-3,4,7,8-tetradeoxy-2,9-bis-C-(hydroxymethyl)-L-manno-decitol

ZINC:

ZINC000095920657

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).