BioLiP

PDB

BioLiP

PDB CCD ID:

TBK

Number of entries in BioLiP:

Chemical formula:

C32 H42 N6 O5 S

InChI:

InChI=1S/C32H42N6O5S/c1-44(42,43)37-18-7-10-26(22-37)35-31(40)27(17-14-23-8-3-2-4-9-23)36-30(39)25-15-12-24(13-16-25)20-34-32(41)28-21-33-29-11-5-6-19-38(28)29/h5-6,11-13,15-16,19,21,23,26-27H,2-4,7-10,14,17-18,20,22H2,1H3,(H,34,41)(H,35,40)(H,36,39)/t26-,27-/m0/s1

InChIKey:

WGMNFJAFXXXRLZ-SVBPBHIXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[S](=O)(=O)N1CCC[C@@H](C1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)c3ccc(CNC(=O)c4cnc5ccccn45)cc3
CACTVS 3.385	C[S](=O)(=O)N1CCC[CH](C1)NC(=O)[CH](CCC2CCCCC2)NC(=O)c3ccc(CNC(=O)c4cnc5ccccn45)cc3
OpenEye OEToolkits 2.0.7	CS(=O)(=O)N1CCC[C@@H](C1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)c3ccc(cc3)CNC(=O)c4cnc5n4cccc5
OpenEye OEToolkits 2.0.7	CS(=O)(=O)N1CCCC(C1)NC(=O)C(CCC2CCCCC2)NC(=O)c3ccc(cc3)CNC(=O)c4cnc5n4cccc5

Name:

~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide

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).