BioLiP

PDB

BioLiP

PDB CCD ID:

1AS

Number of entries in BioLiP:

Chemical formula:

C35 H33 F O8

InChI:

InChI=1S/C35H33FO8/c1-20(2)8-13-24-30-26(18-28(33(24)40-5)42-19-21-9-11-22(36)12-10-21)43-27-17-25-23(14-15-35(3,4)44-25)34(31(27)32(30)39)41-16-6-7-29(37)38/h6-12,14-15,17-18H,13,16,19H2,1-5H3,(H,37,38)/b7-6+

InChIKey:

OVSHRJGAYOZGQR-VOTSOKGWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=CCc1c2c(cc(c1OC)OCc3ccc(cc3)F)Oc4cc5c(c(c4C2=O)OCC=CC(=O)O)C=CC(O5)(C)C)C
OpenEye OEToolkits 2.0.7	CC(=CCc1c2c(cc(c1OC)OCc3ccc(cc3)F)Oc4cc5c(c(c4C2=O)OC/C=C/C(=O)O)C=CC(O5)(C)C)C
CACTVS 3.385	COc1c(CC=C(C)C)c2C(=O)c3c(Oc2cc1OCc4ccc(F)cc4)cc5OC(C)(C)C=Cc5c3OC/C=C/C(O)=O
CACTVS 3.385	COc1c(CC=C(C)C)c2C(=O)c3c(Oc2cc1OCc4ccc(F)cc4)cc5OC(C)(C)C=Cc5c3OCC=CC(O)=O

Name:

(~{E})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid

ChEMBL:

CHEMBL4877549

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).