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BioLiP

PDB CCD ID: N45
Number of entries in BioLiP: 1
Chemical formula: C17 H20 N6 O2
InChI: InChI=1S/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21)
InChIKey: HKTBYUWLRDZAJK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C3C1=C(C)C=C(C(N1C2(CCCCC2)N3)=O)Nc4ncnc(c4)N
CACTVS 3.385CC1=C2N(C(=O)C(=C1)Nc3cc(N)ncn3)C4(CCCCC4)NC2=O
OpenEye OEToolkits 2.0.6CC1=C2C(=O)NC3(N2C(=O)C(=C1)Nc4cc(ncn4)N)CCCCC3
Name:6'-[(6-aminopyrimidin-4-yl)amino]-8'-methyl-2'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione
ChEMBL: CHEMBL4073443
DrugBank: DB15219
ZINC: ZINC000575623807
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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