BioLiP

PDB

BioLiP

PDB CCD ID:

TJZ

Number of entries in BioLiP:

Chemical formula:

C35 H44 N8 O4 S

InChI:

InChI=1S/C35H44N8O4S/c1-48(46,47)42-20-8-11-28(23-42)40-35(45)31(19-16-25-9-4-2-5-10-25)41-34(44)27-17-14-26(15-18-27)21-36-32-30-22-39-43(33(30)38-24-37-32)29-12-6-3-7-13-29/h3,6-7,12-15,17-18,22,24-25,28,31H,2,4-5,8-11,16,19-21,23H2,1H3,(H,40,45)(H,41,44)(H,36,37,38)/t28-,31+/m1/s1

InChIKey:

CULJRLFFBRSDOM-MVSFAKPFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CS(=O)(=O)N1CCC[C@H](C1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)c3ccc(cc3)CNc4c5cnn(c5ncn4)c6ccccc6
CACTVS 3.385	C[S](=O)(=O)N1CCC[C@H](C1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)c3ccc(CNc4ncnc5n(ncc45)c6ccccc6)cc3
OpenEye OEToolkits 2.0.7	CS(=O)(=O)N1CCCC(C1)NC(=O)C(CCC2CCCCC2)NC(=O)c3ccc(cc3)CNc4c5cnn(c5ncn4)c6ccccc6
CACTVS 3.385	C[S](=O)(=O)N1CCC[CH](C1)NC(=O)[CH](CCC2CCCCC2)NC(=O)c3ccc(CNc4ncnc5n(ncc45)c6ccccc6)cc3

Name:

~{N}-[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]-4-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]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).