BioLiP

PDB

BioLiP

PDB CCD ID:

4TF

Number of entries in BioLiP:

Chemical formula:

C12 H18 O6

InChI:

InChI=1S/C12H18O6/c1-2-3-17-5-6-4-7-8(11(13)14)9(12(15)16)10(6)18-7/h6-10H,2-5H2,1H3,(H,13,14)(H,15,16)/t6-,7+,8+,9+,10-/m0/s1

InChIKey:

KENGHAXMPKBHLS-CHHOWFRJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCCOCC1CC2C(C(C1O2)C(=O)O)C(=O)O
ACDLabs 12.01	O=C(C1C(C(=O)O)C2OC1CC2COCCC)O
CACTVS 3.385	CCCOC[CH]1C[CH]2O[CH]1[CH]([CH]2C(O)=O)C(O)=O
CACTVS 3.385	CCCOC[C@@H]1C[C@H]2O[C@@H]1[C@@H]([C@@H]2C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2	CCCOC[C@@H]1C[C@@H]2[C@H]([C@H]([C@H]1O2)C(=O)O)C(=O)O

Name:

(1R,2S,3R,4S,5S)-5-(propoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

ZINC:

ZINC000584904934

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).