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BioLiP

PDB CCD ID: UEH
Number of entries in BioLiP: 1
Chemical formula: C34 H45 N7 O4
InChI: InChI=1S/C34H45N7O4/c1-33(2)11-14-40(15-12-33)20-25-8-9-27(28(42)17-25)32(44)37-21-34(45)10-5-13-41(22-34)30-18-29(38-23-39-30)36-19-24-6-4-7-26(16-24)31(43)35-3/h4,6-9,16-18,23,42,45H,5,10-15,19-22H2,1-3H3,(H,35,43)(H,37,44)(H,36,38,39)/t34-/m1/s1
InChIKey: HJSOUGSVWHGZMD-UUWRZZSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc(c(c2)O)C(=O)NCC3(CCCN(C3)c4cc(ncn4)NCc5cccc(c5)C(=O)NC)O)C
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc(c(c2)O)C(=O)NC[C@@]3(CCCN(C3)c4cc(ncn4)NCc5cccc(c5)C(=O)NC)O)C
CACTVS 3.385CNC(=O)c1cccc(CNc2cc(ncn2)N3CCC[C@@](O)(CNC(=O)c4ccc(CN5CCC(C)(C)CC5)cc4O)C3)c1
CACTVS 3.385CNC(=O)c1cccc(CNc2cc(ncn2)N3CCC[C](O)(CNC(=O)c4ccc(CN5CCC(C)(C)CC5)cc4O)C3)c1
Name:(R)-4-((4,4-dimethylpiperidin-1-yl)methyl)-2-hydroxy-N-((3-hydroxy-1-(6-((3-(methylcarbamoyl)benzyl)amino)pyrimidin-4-yl)piperidin-3-yl)methyl)benzamide;
4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{R})-1-[6-[[3-(methylcarbamoyl)phenyl]methylamino]pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-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).
  • 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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