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BioLiP

PDB CCD ID: XAC
Number of entries in BioLiP: 1
Chemical formula: C21 H28 N6 O4
InChI: InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
InChIKey: FIQGIOAELHTLHM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)NCCN)cc3
OpenEye OEToolkits 1.7.0CCCN1c2c([nH]c(n2)c3ccc(cc3)OCC(=O)NCCN)C(=O)N(C1=O)CCC
ACDLabs 12.01O=C(NCCN)COc3ccc(c2nc1c(C(=O)N(C(=O)N1CCC)CCC)n2)cc3
Name:N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide
ChEMBL: CHEMBL273094
ZINC: ZINC000009210767
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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