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BioLiP

PDB CCD ID: LC7
Number of entries in BioLiP: 2
Chemical formula: C14 H21 F N O5 P
InChI: InChI=1S/C14H21FNO5P/c1-16(18)14(17)9-12(10-22(19,20)21)6-2-4-11-5-3-7-13(15)8-11/h3,5,7-8,12,18H,2,4,6,9-10H2,1H3,(H2,19,20,21)/t12-/m1/s1
InChIKey: HGIGLZBKPPPKTL-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(O)C(=O)C[C@@H](CCCc1cccc(F)c1)C[P](O)(O)=O
OpenEye OEToolkits 2.0.4CN(C(=O)C[C@@H](CCCc1cccc(c1)F)CP(=O)(O)O)O
OpenEye OEToolkits 2.0.4CN(C(=O)CC(CCCc1cccc(c1)F)CP(=O)(O)O)O
CACTVS 3.385CN(O)C(=O)C[CH](CCCc1cccc(F)c1)C[P](O)(O)=O
ACDLabs 12.01O=C(CC(CP(O)(O)=O)CCCc1cc(ccc1)F)N(O)C
Name:[(2R)-5-(3-fluorophenyl)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}pentyl]phosphonic acid
ZINC: ZINC000584905589
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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