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BioLiP

PDB CCD ID: 3ST
Number of entries in BioLiP: 1
Chemical formula: C19 H30 N6 O3
InChI: InChI=1S/C19H30N6O3/c1-12(2)5-10-25-14(11-24-8-6-13(7-9-24)16(20)26)21-17-15(25)18(27)23(4)19(28)22(17)3/h12-13H,5-11H2,1-4H3,(H2,20,26)
InChIKey: IOCDTSBNIYANHP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2N(c1nc(n(c1C(=O)N2C)CCC(C)C)CN3CCC(C(=O)N)CC3)C
CACTVS 3.385CC(C)CCn1c(CN2CCC(CC2)C(N)=O)nc3N(C)C(=O)N(C)C(=O)c13
OpenEye OEToolkits 1.9.2CC(C)CCn1c(nc2c1C(=O)N(C(=O)N2C)C)CN3CCC(CC3)C(=O)N
Name:1-{[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}piperidine-4-carboxamide
ChEMBL: CHEMBL3416554
ZINC: ZINC000002440212
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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