BioLiP

PDB

BioLiP

PDB CCD ID:

UY2

Number of entries in BioLiP:

Chemical formula:

C26 H37 N7 O

InChI:

InChI=1S/C26H37N7O/c1-25(2)8-12-31(13-9-25)17-20-4-6-21(7-5-20)33-18-26(30-24(33)34)10-14-32(15-11-26)23-16-22(27-3)28-19-29-23/h4-7,16,19H,8-15,17-18H2,1-3H3,(H,30,34)(H,27,28,29)

InChIKey:

JSLLBTAATPZHSC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNc1cc(ncn1)N2CCC3(CC2)CN(C(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4
OpenEye OEToolkits 2.0.7	CC1(CCN(CC1)Cc2ccc(cc2)N3CC4(CCN(CC4)c5cc(ncn5)NC)NC3=O)C

Name:

3-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-8-[6-(methylamino)pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one

ChEMBL:

CHEMBL5083959

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).