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BioLiP

PDB CCD ID: UXT
Number of entries in BioLiP: 1
Chemical formula: C33 H43 N7 O
InChI: InChI=1S/C33H43N7O/c1-32(2)12-16-38(17-13-32)22-27-8-10-28(11-9-27)40-23-31(41)37-33(24-40)14-18-39(19-15-33)30-20-29(35-25-36-30)34-21-26-6-4-3-5-7-26/h3-11,20,25H,12-19,21-24H2,1-2H3,(H,37,41)(H,34,35,36)
InChIKey: SMOMNPRYHLVUTG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)CCN(CC1)Cc2ccc(cc2)N3CC(=O)NC4(CCN(CC4)c5cc(NCc6ccccc6)ncn5)C3
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc(cc2)N3CC(=O)NC4(C3)CCN(CC4)c5cc(ncn5)NCc6ccccc6)C
Name:4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
ChEMBL: CHEMBL5087497
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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