BioLiP

PDB

BioLiP

PDB CCD ID:

UY5

Number of entries in BioLiP:

Chemical formula:

C29 H43 N7 O

InChI:

InChI=1S/C29H43N7O/c1-22(2)32-25-17-26(31-21-30-25)35-15-11-29(12-16-35)20-36(19-27(37)33-29)24-7-5-23(6-8-24)18-34-13-9-28(3,4)10-14-34/h5-8,17,21-22H,9-16,18-20H2,1-4H3,(H,33,37)(H,30,31,32)

InChIKey:

HJOBOVGEKZTYKP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)Nc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4
OpenEye OEToolkits 2.0.7	CC(C)Nc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4ccc(cc4)CN5CCC(CC5)(C)C

Name:

4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one

ChEMBL:

CHEMBL5083998

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).