BioLiP

PDB

BioLiP

PDB CCD ID:

UDK

Number of entries in BioLiP:

Chemical formula:

C25 H36 N6 O2

InChI:

InChI=1S/C25H36N6O2/c1-19-8-12-30(13-9-19)15-20-4-6-21(7-5-20)24(32)27-16-25(33)10-3-11-31(17-25)23-14-22(26-2)28-18-29-23/h4-7,14,18-19,33H,3,8-13,15-17H2,1-2H3,(H,27,32)(H,26,28,29)/t25-/m1/s1

InChIKey:

WWAIRFCQIINAHC-RUZDIDTESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1CCN(CC1)Cc2ccc(cc2)C(=O)NC[C@@]3(CCCN(C3)c4cc(ncn4)NC)O
CACTVS 3.385	CNc1cc(ncn1)N2CCC[C@@](O)(CNC(=O)c3ccc(CN4CCC(C)CC4)cc3)C2
OpenEye OEToolkits 2.0.7	CC1CCN(CC1)Cc2ccc(cc2)C(=O)NCC3(CCCN(C3)c4cc(ncn4)NC)O
CACTVS 3.385	CNc1cc(ncn1)N2CCC[C](O)(CNC(=O)c3ccc(CN4CCC(C)CC4)cc3)C2

Name:

(R)-N-((3-hydroxy-1-(6-(methylamino)pyrimidin-4-yl)piperidin-3-yl)methyl)-4-((4-methylpiperidin-1-yl)methyl)benzamide;
~{N}-[[(3~{R})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-4-[(4-methylpiperidin-1-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).