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BioLiP

PDB CCD ID: SSI
Number of entries in BioLiP: 4
Chemical formula: C11 H17 N4 O5 P
InChI: InChI=1S/C11H17N4O5P/c16-5-8(1-2-21(18,19)20)12-3-7-4-13-10-9(7)14-6-15-11(10)17/h4,6,8,12-13,16H,1-3,5H2,(H,14,15,17)(H2,18,19,20)/t8-/m0/s1
InChIKey: YYXVNWBGVIIBOW-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC[CH](CC[P](O)(O)=O)NCc1c[nH]c2C(=O)NC=Nc12
OpenEye OEToolkits 1.7.0c1c(c2c([nH]1)C(=O)NC=N2)CNC(CCP(=O)(O)O)CO
ACDLabs 12.01O=P(O)(O)CCC(NCc2c1N=CNC(=O)c1nc2)CO
OpenEye OEToolkits 1.7.0c1c(c2c([nH]1)C(=O)NC=N2)CN[C@@H](CCP(=O)(O)O)CO
CACTVS 3.370OC[C@H](CC[P](O)(O)=O)NCc1c[nH]c2C(=O)NC=Nc12
Name:[(3S)-4-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}butyl]phosphonic acid;
S-SerMe-ImmH phosphonate
ChEMBL: CHEMBL2414636
ZINC: ZINC000096282359
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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