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BioLiP

PDB CCD ID: U4L
Number of entries in BioLiP: 1
Chemical formula: C26 H30 N8 O
InChI: InChI=1S/C26H30N8O/c1-3-21(35)34-15-26(16-34)8-11-33(14-26)24-18(12-27)23(29-25(30-24)32-9-4-5-10-32)22-17(2)6-7-20-19(22)13-28-31-20/h6-7,13H,3-5,8-11,14-16H2,1-2H3,(H,28,31)
InChIKey: FTVJMOHSJKCESM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1CC2(C1)CCN(C2)c3c(c(nc(n3)N4CCCC4)c5c(ccc6c5cn[nH]6)C)C#N
CACTVS 3.385CCC(=O)N1CC2(CCN(C2)c3nc(nc(c3C#N)c4c(C)ccc5[nH]ncc45)N6CCCC6)C1
ACDLabs 12.01CCC(=O)N1CC2(CCN(C2)c2nc(nc(c3c(C)ccc4[NH]ncc34)c2C#N)N2CCCC2)C1
Name:(4P)-4-(5-methyl-1H-indazol-4-yl)-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-2-(pyrrolidin-1-yl)pyrimidine-5-carbonitrile
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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