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BioLiP

PDB CCD ID: SW6
Number of entries in BioLiP: 2
Chemical formula: C16 H22 N3 O5 P S
InChI: InChI=1S/C16H22N3O5PS/c1-4-13(20)15-12(7-11-8-18-10(3)19-16(11)17)9(2)14(26-15)5-6-24-25(21,22)23/h8H,4-7H2,1-3H3,(H2,17,18,19)(H2,21,22,23)
InChIKey: UPALPHQNKOKTHW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)c1c(c(c(s1)CCOP(=O)(O)O)C)Cc2cnc(nc2N)C
CACTVS 3.385CCC(=O)c1sc(CCO[P](O)(O)=O)c(C)c1Cc2cnc(C)nc2N
Name:2-[4-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-3-methyl-5-propanoyl-thiophen-2-yl]ethyl dihydrogen phosphate
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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