BioLiP

PDB

BioLiP

PDB CCD ID:

FRR

Number of entries in BioLiP:

Chemical formula:

C19 H22 O7

InChI:

InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15+,18-/m1/s1

InChIKey:

NEQZWEXWOFPKOT-QHSZRYGNSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C1OC(CC=CC(=O)C(O)C(O)CC=Cc2cc(OC)cc(O)c12)C
CACTVS 3.341	COc1cc(O)c2C(=O)O[C@H](C)C\C=C/C(=O)[C@@H](O)[C@@H](O)C/C=C/c2c1
OpenEye OEToolkits 1.5.0	CC1CC=CC(=O)C(C(CC=Cc2cc(cc(c2C(=O)O1)O)OC)O)O
CACTVS 3.341	COc1cc(O)c2C(=O)O[CH](C)CC=CC(=O)[CH](O)[CH](O)CC=Cc2c1
OpenEye OEToolkits 1.5.0	C[C@@H]1CC=CC(=O)[C@H]([C@H](C\C=C\c2cc(cc(c2C(=O)O1)O)OC)O)O

Name:

(3R,5Z,8S,9S,11E)-8,9,16-TRIHYDROXY-14-METHOXY-3-METHYL-3,4,9,10-TETRAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,7(8H)-DIONE

ChEMBL:

CHEMBL1079087

DrugBank:

DB07788

ZINC:

ZINC000102051776

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).