BioLiP

PDB

BioLiP

PDB CCD ID:

AFT

Number of entries in BioLiP:

Chemical formula:

C17 H12 O6

InChI:

InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1

InChIKey:

OQIQSTLJSLGHID-WNWIJWBNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)[C@@H]5C=CO[C@@H]5O2
CACTVS 3.352	COc1cc2O[C@H]3OC=C[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14
OpenEye OEToolkits 1.6.1	COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)C5C=COC5O2
CACTVS 3.352	COc1cc2O[CH]3OC=C[CH]3c2c4OC(=O)C5=C(CCC5=O)c14
ACDLabs 10.04	O=C5C=4C(=O)Oc3c1c(OC2OC=CC12)cc(OC)c3C=4CC5

Name:

AFLATOXIN B1

ChEMBL:

CHEMBL1697694

ZINC:

ZINC000000402671

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).