BioLiP

PDB

BioLiP

PDB CCD ID:

EZ3

Number of entries in BioLiP:

Chemical formula:

C16 H20 O6

InChI:

InChI=1S/C16H20O6/c1-8-3-2-4-12(21-8)15(19)13-6-9-5-10(17)7-11(18)14(9)16(20)22-13/h5,7-8,12-13,15,17-19H,2-4,6H2,1H3/t8-,12+,13+,15+/m0/s1

InChIKey:

YVPGTQQTPNCAJJ-VFJFRJDUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H]1CCC[C@@H](O1)[C@@H](O)[C@H]2Cc3cc(O)cc(O)c3C(=O)O2
OpenEye OEToolkits 2.0.7	CC1CCCC(O1)C(C2Cc3cc(cc(c3C(=O)O2)O)O)O
OpenEye OEToolkits 2.0.7	C[C@H]1CCC[C@@H](O1)[C@H]([C@H]2Cc3cc(cc(c3C(=O)O2)O)O)O
CACTVS 3.385	C[CH]1CCC[CH](O1)[CH](O)[CH]2Cc3cc(O)cc(O)c3C(=O)O2

Name:

(3R)-3-[(R)-[(2R,6S)-6-methyloxan-2-yl]-oxidanyl-methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

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).