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BioLiP Library

PDB CCD ID: PL2
Number of entries in BioLiP: 14
Chemical formula: C13 H24 N5 O5 P
InChI: InChI=1S/C13H24N5O5P/c1-9-12(19)11(7-16-4-2-3-5-17-13(14)15)10(6-18-9)8-23-24(20,21)22/h6,16,19H,2-5,7-8H2,1H3,(H4,14,15,17)(H2,20,21,22)
InChIKey: SIKJBFNFPRPKQR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\NCCCCNCc1c(cnc(c1O)C)COP(=O)(O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNCCCCNC(N)=N)c1O
OpenEye OEToolkits 1.5.0[H]N=C(N)NCCCCNCc1c(cnc(c1O)C)COP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1CNCCCCNC(=[N@H])N)C
Name:(4-{[(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)AMINO]METHYL}-5-HYDROXY-6-METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE
ZINC: ZINC000016052261
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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