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BioLiP

PDB CCD ID: 1KK
Number of entries in BioLiP: 1
Chemical formula: C11 H16 N5 O6 P
InChI: InChI=1S/C11H16N5O6P/c12-9-8-10(14-5-13-9)16(6-15-8)2-1-3-22-7(11(17)18)4-23(19,20)21/h5-7H,1-4H2,(H,17,18)(H2,12,13,14)(H2,19,20,21)/t7-/m1/s1
InChIKey: XOIURUPPHSOSSY-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)CCCO[C@H](CP(=O)(O)O)C(=O)O)N
CACTVS 3.385Nc1ncnc2n(CCCO[CH](C[P](O)(O)=O)C(O)=O)cnc12
CACTVS 3.385Nc1ncnc2n(CCCO[C@H](C[P](O)(O)=O)C(O)=O)cnc12
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)CCCOC(CP(=O)(O)O)C(=O)O)N
Name:(S)-2-(3-(6-amino-9H-purin-9-yl)propoxy)-3-phosphonopropanoic acid
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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