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BioLiP

PDB CCD ID: L56
Number of entries in BioLiP: 2
Chemical formula: C15 H24 N O5 P
InChI: InChI=1S/C15H24NO5P/c1-12-5-3-6-13(9-12)7-4-8-14(11-22(19,20)21)10-15(17)16(2)18/h3,5-6,9,14,18H,4,7-8,10-11H2,1-2H3,(H2,19,20,21)/t14-/m1/s1
InChIKey: LKGTWQXFDFYGBW-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(O)C(=O)C[CH](CCCc1cccc(C)c1)C[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)CC(CC(=O)N(C)O)CCCc1cc(ccc1)C
OpenEye OEToolkits 2.0.4Cc1cccc(c1)CCCC(CC(=O)N(C)O)CP(=O)(O)O
OpenEye OEToolkits 2.0.4Cc1cccc(c1)CCC[C@H](CC(=O)N(C)O)CP(=O)(O)O
CACTVS 3.385CN(O)C(=O)C[C@@H](CCCc1cccc(C)c1)C[P](O)(O)=O
Name:[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(3-methylphenyl)pentyl]phosphonic acid
ZINC: ZINC000584905591
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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