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BioLiP

PDB CCD ID: NIQ
Number of entries in BioLiP: 4
Chemical formula: C13 H22 N4 O2
InChI: InChI=1S/C13H22N4O2/c1-2-3-8-17-11(14)10(12(18)16-13(17)19)15-9-6-4-5-7-9/h9,15H,2-8,14H2,1H3,(H,16,18,19)
InChIKey: QSWLLYQXNWLJDT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCCN1C(=C(C(=O)NC1=O)NC2CCCC2)N
CACTVS 3.385CCCCN1C(=O)NC(=O)C(=C1N)NC2CCCC2
ACDLabs 12.01O=C1C(=C(N)N(C(=O)N1)CCCC)NC2CCCC2
Name:6-amino-1-butyl-5-(cyclopentylamino)pyrimidine-2,4(1H,3H)-dione
ZINC: ZINC000003246457
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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