BioLiP

PDB

BioLiP

PDB CCD ID:

TL0

Number of entries in BioLiP:

Chemical formula:

C33 H43 F N6 O4 S

InChI:

InChI=1S/C33H43FN6O4S/c1-22(2)17-24-5-8-27(9-6-24)45(42,43)35-13-16-39-14-11-25(12-15-39)19-40-20-30(37-38-40)31-28-18-26(34)7-10-29(28)36-32(31)33(41)44-21-23(3)4/h5-10,18,20,22-23,25,35-36H,11-17,19,21H2,1-4H3

InChIKey:

QKGAAGZCWIKTJD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1c3cn(CC4CCN(CCN[S](=O)(=O)c5ccc(CC(C)C)cc5)CC4)nn3
OpenEye OEToolkits 2.0.7	CC(C)Cc1ccc(cc1)S(=O)(=O)NCCN2CCC(CC2)Cn3cc(nn3)c4c5cc(ccc5[nH]c4C(=O)OCC(C)C)F

Name:

2-methylpropyl 5-fluoranyl-3-[1-[[1-[2-[[4-(2-methylpropyl)phenyl]sulfonylamino]ethyl]piperidin-4-yl]methyl]-1,2,3-triazol-4-yl]-1~{H}-indole-2-carboxylate

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).