BioLiP

PDB

BioLiP

PDB CCD ID:

UEE

Number of entries in BioLiP:

Chemical formula:

C31 H38 N6 O2

InChI:

InChI=1S/C31H38N6O2/c38-29(26-10-8-25(9-11-26)18-36-20-30(21-36)12-4-13-30)33-19-31(39)14-5-15-37(22-31)28-16-27(34-23-35-28)32-17-24-6-2-1-3-7-24/h1-3,6-11,16,23,39H,4-5,12-15,17-22H2,(H,33,38)(H,32,34,35)/t31-/m1/s1

InChIKey:

YYXDDEFPSYEFQV-WJOKGBTCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C@]1(CCCN(C1)c2cc(NCc3ccccc3)ncn2)CNC(=O)c4ccc(CN5CC6(CCC6)C5)cc4
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CNc2cc(ncn2)N3CCC[C@](C3)(CNC(=O)c4ccc(cc4)CN5CC6(C5)CCC6)O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CNc2cc(ncn2)N3CCCC(C3)(CNC(=O)c4ccc(cc4)CN5CC6(C5)CCC6)O
CACTVS 3.385	O[C]1(CCCN(C1)c2cc(NCc3ccccc3)ncn2)CNC(=O)c4ccc(CN5CC6(CCC6)C5)cc4

Name:

(R)-4-((2-azaspiro[3.3]heptan-2-yl)methyl)-N-((1-(6-(benzylamino)pyrimidin-4-yl)-3-hydroxypiperidin-3-yl)methyl)benzamide;
4-(2-azaspiro[3.3]heptan-2-ylmethyl)-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]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).