BioLiP

PDB

BioLiP

PDB CCD ID:

CN4

Number of entries in BioLiP:

Chemical formula:

C30 H32 F3 N3 O3 S

InChI:

InChI=1S/C30H32F3N3O3S/c31-22-10-6-20(7-11-22)27(21-8-12-23(32)13-9-21)17-30(37)35-29-5-1-4-28(33)26(29)15-14-25-18-34-24-3-2-16-40(38,39)36(25)19-24/h1,4-13,24-25,27,34H,2-3,14-19H2,(H,35,37)/t24-,25+/m1/s1

InChIKey:

AXPVBKYLWIKBKW-RPBOFIJWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(c(c(c1)F)CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
OpenEye OEToolkits 2.0.6	c1cc(c(c(c1)F)CCC2CNC3CCCS(=O)(=O)N2C3)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
ACDLabs 12.01	C1C(N2CC(N1)CCCS2(=O)=O)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
CACTVS 3.385	Fc1ccc(cc1)C(CC(=O)Nc2cccc(F)c2CC[CH]3CN[CH]4CCC[S](=O)(=O)[N]3C4)c5ccc(F)cc5
CACTVS 3.385	Fc1ccc(cc1)C(CC(=O)Nc2cccc(F)c2CC[C@H]3CN[C@@H]4CCC[S](=O)(=O)[N@]3C4)c5ccc(F)cc5

Name:

N-(2-{2-[(6R,9S)-2,2-dioxo-2lambda~6~-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl}-3-fluorophenyl)-3,3-bis(4-fluorophenyl)propanamide

ChEMBL:

CHEMBL4166074

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).