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BioLiP

PDB CCD ID: UZ2
Number of entries in BioLiP: 1
Chemical formula: C28 H41 N7 O
InChI: InChI=1S/C28H41N7O/c1-27(2)9-13-33(14-10-27)18-22-5-7-23(8-6-22)35-19-26(36)32(4)28(20-35)11-15-34(16-12-28)25-17-24(29-3)30-21-31-25/h5-8,17,21H,9-16,18-20H2,1-4H3,(H,29,30,31)
InChIKey: QIXCWPPRGHCUNI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3C)c4ccc(CN5CCC(C)(C)CC5)cc4
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc(cc2)N3CC(=O)N(C4(C3)CCN(CC4)c5cc(ncn5)NC)C)C
Name:4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1-methyl-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
ChEMBL: CHEMBL5081806
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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