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BioLiP Library

PDB CCD ID: 942
Number of entries in BioLiP: 4
Chemical formula: C16 H20 N4 O3
InChI: InChI=1S/C16H20N4O3/c1-3-4-10-20-13(17)12(14(21)18-16(20)23)19(2)15(22)11-8-6-5-7-9-11/h5-9H,3-4,10,17H2,1-2H3,(H,18,21,23)
InChIKey: DXPUKFZNLUENQV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1ccccc1)N(C2=C(N)N(C(=O)NC2=O)CCCC)C
CACTVS 3.385CCCCN1C(=O)NC(=O)C(=C1N)N(C)C(=O)c2ccccc2
OpenEye OEToolkits 1.9.2CCCCN1C(=C(C(=O)NC1=O)N(C)C(=O)c2ccccc2)N
Name:N-[6-azanyl-1-butyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]-N-methyl-benzamide
ZINC: ZINC000007799558
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)(download the PDF file).
  • 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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