BioLiP

PDB

BioLiP

PDB CCD ID:

8Z3

Number of entries in BioLiP:

Chemical formula:

C29 H32 F N O6 S

InChI:

InChI=1S/C29H32FNO6S/c1-15-11-12-19(21(32)13-15)22-16(2)23-25-18(9-8-10-20(25)30)14-31(38(7,35)36)26(23)17(3)24(22)27(28(33)34)37-29(4,5)6/h8-13,27,32H,14H2,1-7H3,(H,33,34)/t27-/m0/s1

InChIKey:

CBVIAFDVGLUIGG-MHZLTWQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(c(O)c1)c2c(C)c3c(N(Cc4cccc(F)c34)[S](C)(=O)=O)c(C)c2[CH](OC(C)(C)C)C(O)=O
CACTVS 3.385	Cc1ccc(c(O)c1)c2c(C)c3c(N(Cc4cccc(F)c34)[S](C)(=O)=O)c(C)c2[C@H](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 2.0.7	Cc1ccc(c(c1)O)c2c(c-3c(c(c2[C@@H](C(=O)O)OC(C)(C)C)C)N(Cc4c3c(ccc4)F)S(=O)(=O)C)C
OpenEye OEToolkits 2.0.7	Cc1ccc(c(c1)O)c2c(c-3c(c(c2C(C(=O)O)OC(C)(C)C)C)N(Cc4c3c(ccc4)F)S(=O)(=O)C)C

Name:

(2S)-2-[10-fluoranyl-1,4-dimethyl-2-(4-methyl-2-oxidanyl-phenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

ChEMBL:

CHEMBL5184560

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).