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BioLiP

PDB CCD ID: FXG
Number of entries in BioLiP: 1
Chemical formula: C22 H29 N7 O2
InChI: InChI=1S/C22H29N7O2/c1-2-3-11-24-22(31)16-8-7-9-17(13-16)29-18(30)10-5-4-6-12-23-20-19-21(26-14-25-19)28-15-27-20/h7-9,13-15H,2-6,10-12H2,1H3,(H,24,31)(H,29,30)(H2,23,25,26,27,28)
InChIKey: WOYITRCGMUXUDE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NCCCC)c1cc(ccc1)NC(=O)CCCCCNc3ncnc2c3ncn2
CACTVS 3.341CCCCNC(=O)c1cccc(NC(=O)CCCCCNc2ncnc3[nH]cnc23)c1
OpenEye OEToolkits 1.5.0CCCCNC(=O)c1cccc(c1)NC(=O)CCCCCNc2c3c([nH]cn3)ncn2
Name:N-butyl-3-{[6-(9H-purin-6-ylamino)hexanoyl]amino}benzamide
ChEMBL: CHEMBL521105
DrugBank: DB07801
ZINC: ZINC000040933824
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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