BioLiP

PDB

BioLiP

PDB CCD ID:

XFO

Number of entries in BioLiP:

Chemical formula:

C28 H38 N4 O6 S

InChI:

InChI=1S/C28H38N4O6S/c29-39(35,36)24-3-7-31(8-4-24)27(33)20-11-22-15-32(16-23(22)12-20)28(34)21-13-25(19-1-2-19)30-26(14-21)38-17-18-5-9-37-10-6-18/h13-14,18-20,24H,1-12,15-17H2,(H2,29,35,36)

InChIKey:

WFZJNKMOAPOAFU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[S](=O)(=O)C1CCN(CC1)C(=O)C2CC3=C(C2)CN(C3)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6
ACDLabs 12.01	NS(=O)(=O)C1CCN(CC1)C(=O)C1CC=2CN(CC=2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
OpenEye OEToolkits 2.0.7	c1c(cc(nc1C2CC2)OCC3CCOCC3)C(=O)N4CC5=C(C4)CC(C5)C(=O)N6CCC(CC6)S(=O)(=O)N

Name:

1-(2-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrole-5-carbonyl)piperidine-4-sulfonamide

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).