BioLiP

PDB

BioLiP

PDB CCD ID:

07B

Number of entries in BioLiP:

Chemical formula:

C10 H16 O6

InChI:

InChI=1S/C10H16O6/c1-15-9(13)5-3-7(11)8(12)4-6(5)10(14)16-2/h5-8,11-12H,3-4H2,1-2H3/t5-,6-,7-,8-/m0/s1

InChIKey:

ICVNZKRWDVXSLF-XAMCCFCMSA-N

SMILES:

Software	SMILES
CACTVS 3.352	COC(=O)[C@H]1C[C@H](O)[C@@H](O)C[C@@H]1C(=O)OC
OpenEye OEToolkits 1.6.1	COC(=O)C1CC(C(CC1C(=O)OC)O)O
OpenEye OEToolkits 1.6.1	COC(=O)[C@H]1C[C@@H]([C@H](C[C@@H]1C(=O)OC)O)O
CACTVS 3.352	COC(=O)[CH]1C[CH](O)[CH](O)C[CH]1C(=O)OC
ACDLabs 10.04	O=C(OC)C1CC(O)C(O)CC1C(=O)OC

Name:

dimethyl (1S,2S,4S,5S)-4,5-dihydroxycyclohexane-1,2-dicarboxylate

ZINC:

ZINC000098207774

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).