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BioLiP

PDB CCD ID: IB3
Number of entries in BioLiP: 2
Chemical formula: C12 H18 N O5 P
InChI: InChI=1S/C12H18NO5P/c1-9-3-5-10(6-4-9)11(19(16,17)18)7-8-12(14)13(2)15/h3-6,11,15H,7-8H2,1-2H3,(H2,16,17,18)/t11-/m0/s1
InChIKey: YBVPWURHYFIQDS-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN(O)C(=O)CC[C@@H](c1ccc(C)cc1)[P](O)(O)=O
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)C(CCC(=O)N(C)O)P(=O)(O)O
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)[C@H](CCC(=O)N(C)O)P(=O)(O)O
CACTVS 3.370CN(O)C(=O)CC[CH](c1ccc(C)cc1)[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)C(c1ccc(cc1)C)CCC(=O)N(O)C
Name:[(1S)-4-[hydroxy(methyl)amino]-1-(4-methylphenyl)-4-oxobutyl]phosphonic acid
ZINC: ZINC000095552898
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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