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BioLiP

PDB CCD ID: A1BD2
Number of entries in BioLiP: 8
Chemical formula: C10 H14 N4 O4
InChI: InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3/t6-/m1/s1
InChIKey: KSCFJBIXMNOVSH-ZCFIWIBFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CN1c2c(n(cn2)CC(CO)O)C(=O)N(C1=O)C
OpenEye OEToolkits 3.1.0.0CN1c2c(n(cn2)C[C@H](CO)O)C(=O)N(C1=O)C
CACTVS 3.385CN1C(=O)N(C)c2ncn(C[C@@H](O)CO)c2C1=O
CACTVS 3.385CN1C(=O)N(C)c2ncn(C[CH](O)CO)c2C1=O
ACDLabs 14.52OCC(O)Cn1cnc2c1C(=O)N(C)C(=O)N2C
Name:dyphylline
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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