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BioLiP

PDB CCD ID: LC5
Number of entries in BioLiP: 2
Chemical formula: C18 H24 N O5 P
InChI: InChI=1S/C18H24NO5P/c1-19(21)18(20)12-14(13-25(22,23)24)6-4-8-16-10-5-9-15-7-2-3-11-17(15)16/h2-3,5,7,9-11,14,21H,4,6,8,12-13H2,1H3,(H2,22,23,24)/t14-/m1/s1
InChIKey: HUBGFLNAUJJVOG-CQSZACIVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(CC(CP(O)(O)=O)CCCc2c1ccccc1ccc2)N(O)C
OpenEye OEToolkits 2.0.4CN(C(=O)C[C@@H](CCCc1cccc2c1cccc2)CP(=O)(O)O)O
CACTVS 3.385CN(O)C(=O)C[C@@H](CCCc1cccc2ccccc12)C[P](O)(O)=O
CACTVS 3.385CN(O)C(=O)C[CH](CCCc1cccc2ccccc12)C[P](O)(O)=O
OpenEye OEToolkits 2.0.4CN(C(=O)CC(CCCc1cccc2c1cccc2)CP(=O)(O)O)O
Name:[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(naphthalen-1-yl)pentyl]phosphonic acid
ZINC: ZINC000584905590
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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