BioLiP

PDB

BioLiP

PDB CCD ID:

UDQ

Number of entries in BioLiP:

Chemical formula:

C24 H34 N6 O2

InChI:

InChI=1S/C24H34N6O2/c1-25-21-14-22(28-18-27-21)30-13-5-10-24(32,17-30)16-26-23(31)20-8-6-19(7-9-20)15-29-11-3-2-4-12-29/h6-9,14,18,32H,2-5,10-13,15-17H2,1H3,(H,26,31)(H,25,27,28)/t24-/m1/s1

InChIKey:

OUFLYLBALJIUPJ-XMMPIXPASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNc1cc(ncn1)N2CCC[C@](C2)(CNC(=O)c3ccc(cc3)CN4CCCCC4)O
OpenEye OEToolkits 2.0.7	CNc1cc(ncn1)N2CCCC(C2)(CNC(=O)c3ccc(cc3)CN4CCCCC4)O
CACTVS 3.385	CNc1cc(ncn1)N2CCC[C](O)(CNC(=O)c3ccc(CN4CCCCC4)cc3)C2
CACTVS 3.385	CNc1cc(ncn1)N2CCC[C@@](O)(CNC(=O)c3ccc(CN4CCCCC4)cc3)C2

Name:

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

ZINC:

ZINC000257282554

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).