BioLiP

PDB

BioLiP

PDB CCD ID:

A1EB3

Number of entries in BioLiP:

Chemical formula:

C36 H46 N8 O2

InChI:

InChI=1S/C36H46N8O2/c1-4-35(45)41-32-22-31(15-16-33(32)43-20-18-29(19-21-43)42(2)3)44(36(46)39-24-26-8-6-5-7-9-26)30-13-11-28(12-14-30)40-34-17-10-27(23-37)25-38-34/h5-10,15-17,22,25,28-30H,4,11-14,18-21,24H2,1-3H3,(H,38,40)(H,39,46)(H,41,45)/t28-,30-

InChIKey:

BEJXVXHICMPJRP-UNWRIRMBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)Nc1cc(ccc1N2CC[C@H](CC2)N(C)C)N([C@@H]3CC[C@H](CC3)Nc4ccc(cn4)C#N)C(=O)NCc5ccccc5
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1cc(ccc1N2CCC(CC2)N(C)C)N(C3CCC(CC3)Nc4ccc(cn4)C#N)C(=O)NCc5ccccc5
CACTVS 3.385	CCC(=O)Nc1cc(ccc1N2CC[CH](CC2)N(C)C)N([CH]3CC[CH](CC3)Nc4ccc(cn4)C#N)C(=O)NCc5ccccc5

Name:

N-[5-[[4-[(5-cyanopyridin-2-yl)amino]cyclohexyl]-[(phenylmethyl)carbamoyl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]propanamide;
YJZ5118

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).