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BioLiP

PDB CCD ID: YCE
Number of entries in BioLiP: 2
Chemical formula: C10 H15 N4 O5 P
InChI: InChI=1S/C10H15N4O5P/c15-7(4-20(17,18)19)3-11-1-6-2-12-9-8(6)13-5-14-10(9)16/h2,5,7,11-12,15H,1,3-4H2,(H,13,14,16)(H2,17,18,19)/t7-/m1/s1
InChIKey: GLYTVTTVHOOYFN-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C@H](CNCc1c[nH]c2C(=O)NC=Nc12)C[P](O)(O)=O
CACTVS 3.385O[CH](CNCc1c[nH]c2C(=O)NC=Nc12)C[P](O)(O)=O
OpenEye OEToolkits 2.0.7c1c(c2c([nH]1)C(=O)NC=N2)CNCC(CP(=O)(O)O)O
ACDLabs 12.01O=P(O)(O)CC(O)CNCc1c[NH]c2c1N=CNC2=O
OpenEye OEToolkits 2.0.7c1c(c2c([nH]1)C(=O)NC=N2)CNC[C@H](CP(=O)(O)O)O
Name:[(2R)-2-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}propyl]phosphonic acid
ZINC: ZINC000096282363
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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