BioLiP

PDB

BioLiP

PDB CCD ID:

AFN

Number of entries in BioLiP:

Chemical formula:

C17 H14 O7

InChI:

InChI=1S/C17H14O7/c1-21-9-4-10-14(13-8(19)5-22-17(13)23-10)15-12(9)6-2-3-7(18)11(6)16(20)24-15/h4,8,13,17,19H,2-3,5H2,1H3/t8-,13-,17+/m0/s1

InChIKey:

GACWFTLPANAFAK-GVLSTKRJSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C5C=4C(=O)Oc3c1c(OC2OCC(O)C12)cc(OC)c3C=4CC5
OpenEye OEToolkits 1.5.0	COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)C5C(COC5O2)O
CACTVS 3.341	COc1cc2O[CH]3OC[CH](O)[CH]3c2c4OC(=O)C5=C(CCC5=O)c14
CACTVS 3.341	COc1cc2O[C@H]3OC[C@H](O)[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14
OpenEye OEToolkits 1.5.0	COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)[C@@H]5[C@H](CO[C@@H]5O2)O

Name:

8,9-DIHYDRO-9-HYDROXY-AFLATOXIN B1

ZINC:

ZINC000033821191

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).