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BioLiP

PDB CCD ID: TSX
Number of entries in BioLiP: 1
Chemical formula: C21 H25 N5 O3
InChI: InChI=1S/C21H25N5O3/c1-4-6-12-25-19-18(20(28)26(11-5-2)21(25)29)23-17(24-19)13-15-7-9-16(10-8-15)22-14(3)27/h5,7-10H,2,4,6,11-13H2,1,3H3,(H,22,27)(H,23,24)
InChIKey: XFOWZKUTPKXWIE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCN1c2c([nH]c(n2)Cc3ccc(cc3)NC(=O)C)C(=O)N(C1=O)CC=C
CACTVS 3.341CCCCN1C(=O)N(CC=C)C(=O)c2[nH]c(Cc3ccc(NC(C)=O)cc3)nc12
ACDLabs 10.04O=C(Nc1ccc(cc1)Cc3nc2N(C(=O)N(C(=O)c2n3)C\C=C)CCCC)C
Name:N-[4-(1-ALLYL-3-BUTYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YLMETHYL)-PHENYL]-ACETAMIDE;
1-ALLYL-3-BUTYL-8-(N-ACETYL-4-AMINOBENZYL)-XANTHINE
ChEMBL: CHEMBL120293
DrugBank: DB03267
ZINC: ZINC000015677757
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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