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BioLiP

PDB CCD ID: CQ5
Number of entries in BioLiP: 2
Chemical formula: C26 H37 N5 O3
InChI: InChI=1S/C26H37N5O3/c1-21(22-7-3-2-4-8-22)17-24(32)30-14-9-26(34,10-15-30)19-31-20-28-23(18-25(31)33)27-11-16-29-12-5-6-13-29/h2-4,7-8,18,20-21,27,34H,5-6,9-17,19H2,1H3/t21-/m1/s1
InChIKey: VJDZJAUBPMXVAF-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](CC(=O)N1CCC(O)(CC1)CN2C=NC(=CC2=O)NCCN3CCCC3)c4ccccc4
CACTVS 3.385C[CH](CC(=O)N1CCC(O)(CC1)CN2C=NC(=CC2=O)NCCN3CCCC3)c4ccccc4
OpenEye OEToolkits 2.0.6CC(CC(=O)N1CCC(CC1)(CN2C=NC(=CC2=O)NCCN3CCCC3)O)c4ccccc4
OpenEye OEToolkits 2.0.6C[C@H](CC(=O)N1CCC(CC1)(CN2C=NC(=CC2=O)NCCN3CCCC3)O)c4ccccc4
Name:3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one
ChEMBL: CHEMBL4294359
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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