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BioLiP

PDB CCD ID: 33P
Number of entries in BioLiP: 1
Chemical formula: C11 H20 N2 O9 P2
InChI: InChI=1S/C11H20N2O9P2/c1-7(22-24(18,19)20)3-12-5-10-9(6-21-23(15,16)17)4-13-8(2)11(10)14/h4,7,12,14H,3,5-6H2,1-2H3,(H2,15,16,17)(H2,18,19,20)/t7-/m1/s1
InChIKey: JMZWWHLIKAYMPJ-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1CNCC(OP(=O)(O)O)C)C
CACTVS 3.341C[C@H](CNCc1c(O)c(C)ncc1CO[P](O)(O)=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNCC(C)OP(=O)(O)O)O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC[C@@H](C)OP(=O)(O)O)O
CACTVS 3.341C[CH](CNCc1c(O)c(C)ncc1CO[P](O)(O)=O)O[P](O)(O)=O
Name:{3-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-2-METHYL-PROPYL}-PHOSPHONIC ACID
DrugBank: DB03433
ZINC: ZINC000012503605
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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