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BioLiP

PDB CCD ID: A1BD3
Number of entries in BioLiP: 4
Chemical formula: C8 H10 N4 O2
InChI: InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)
InChIKey: SIQPXVQCUCHWDI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCN1C(=O)NC(=O)c2[nH]cnc12
OpenEye OEToolkits 3.1.0.0CCCN1c2c([nH]cn2)C(=O)NC1=O
ACDLabs 14.52O=C1NC(=O)N(CCC)c2nc[NH]c21
Name:enprofylline
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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