BioLiP

PDB

BioLiP

PDB CCD ID:

J1T

Number of entries in BioLiP:

Chemical formula:

C48 H51 F3 N4 O9 S3

InChI:

InChI=1S/C48H51F3N4O9S3/c1-61-43-29-45-44(63-32-64-45)28-40(43)41(30-55-20-5-6-21-55)35-13-9-33(10-14-35)34-11-15-36(16-12-34)47(56)53-67(59,60)39-17-18-42(46(27-39)66(57,58)48(49,50)51)52-37(19-22-54-23-25-62-26-24-54)31-65-38-7-3-2-4-8-38/h2-4,7-18,27-29,37,41,52H,5-6,19-26,30-32H2,1H3,(H,53,56)/t37-,41-/m1/s1

InChIKey:

VYXUKAAOZUKPPQ-GXJHCLHJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc2OCOc2cc1[C@H](CN3CCCC3)c4ccc(cc4)c5ccc(cc5)C(=O)N[S](=O)(=O)c6ccc(N[C@H](CCN7CCOCC7)CSc8ccccc8)c(c6)[S](=O)(=O)C(F)(F)F
CACTVS 3.385	COc1cc2OCOc2cc1[CH](CN3CCCC3)c4ccc(cc4)c5ccc(cc5)C(=O)N[S](=O)(=O)c6ccc(N[CH](CCN7CCOCC7)CSc8ccccc8)c(c6)[S](=O)(=O)C(F)(F)F
OpenEye OEToolkits 2.0.6	COc1cc2c(cc1C(CN3CCCC3)c4ccc(cc4)c5ccc(cc5)C(=O)NS(=O)(=O)c6ccc(c(c6)S(=O)(=O)C(F)(F)F)NC(CCN7CCOCC7)CSc8ccccc8)OCO2
OpenEye OEToolkits 2.0.6	COc1cc2c(cc1[C@H](CN3CCCC3)c4ccc(cc4)c5ccc(cc5)C(=O)NS(=O)(=O)c6ccc(c(c6)S(=O)(=O)C(F)(F)F)N[C@H](CCN7CCOCC7)CSc8ccccc8)OCO2

Name:

4-[4-[(1~{R})-1-(6-methoxy-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-yl-ethyl]phenyl]-~{N}-[4-[[(2~{R})-4-morpholin-4-yl-1-phenylsulfanyl-butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-benzamide

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).