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BioLiP Library

PDB CCD ID: UE2
Number of entries in BioLiP: 1
Chemical formula: C26 H38 N6 O2
InChI: InChI=1S/C26H38N6O2/c1-25(2)10-13-31(14-11-25)16-20-5-7-21(8-6-20)24(33)28-17-26(34)9-4-12-32(18-26)23-15-22(27-3)29-19-30-23/h5-8,15,19,34H,4,9-14,16-18H2,1-3H3,(H,28,33)(H,27,29,30)/t26-/m1/s1
InChIKey: IIFMUBYLGZFTQM-AREMUKBSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc(cc2)C(=O)NCC3(CCCN(C3)c4cc(ncn4)NC)O)C
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc(cc2)C(=O)NC[C@@]3(CCCN(C3)c4cc(ncn4)NC)O)C
CACTVS 3.385CNc1cc(ncn1)N2CCC[C](O)(CNC(=O)c3ccc(CN4CCC(C)(C)CC4)cc3)C2
CACTVS 3.385CNc1cc(ncn1)N2CCC[C@@](O)(CNC(=O)c3ccc(CN4CCC(C)(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;
4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{R})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]benzamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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