BioLiP

PDB

BioLiP

PDB CCD ID:

FS8

Number of entries in BioLiP:

Chemical formula:

C31 H27 F N2 O5

InChI:

InChI=1S/C31H27FN2O5/c32-28-13-10-23(15-29(28)34-31(38)20-4-2-1-3-5-20)33-22-9-12-26-21(14-22)7-6-19-8-11-25(16-27(19)30(26)37)39-18-24(36)17-35/h1-5,8-16,24,33,35-36H,6-7,17-18H2,(H,34,38)/t24-/m1/s1

InChIKey:

ZPBRNNLSMHDHFY-XMMPIXPASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)CCc5ccc(cc5C4=O)OCC(CO)O
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)CCc5ccc(cc5C4=O)OC[C@@H](CO)O
CACTVS 3.370	OC[C@@H](O)COc1ccc2CCc3cc(Nc4ccc(F)c(NC(=O)c5ccccc5)c4)ccc3C(=O)c2c1
ACDLabs 12.01	Fc2ccc(cc2NC(=O)c1ccccc1)Nc5cc4c(C(=O)c3c(ccc(OCC(O)CO)c3)CC4)cc5
CACTVS 3.370	OC[CH](O)COc1ccc2CCc3cc(Nc4ccc(F)c(NC(=O)c5ccccc5)c4)ccc3C(=O)c2c1

Name:

N-{5-[(7-{[(2R)-2,3-dihydroxypropyl]oxy}-5-oxo-10,11-dihydro-5H-dibenzo[a,d][7]annulen-2-yl)amino]-2-fluorophenyl}benzamide

ChEMBL:

CHEMBL4575052

ZINC:

ZINC000098208899

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).