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BioLiP

PDB CCD ID: KBK
Number of entries in BioLiP: 1
Chemical formula: C11 H16 N O7 P
InChI: InChI=1S/C11H16NO7P/c1-12(14)10(13)7-19-11(20(15,16)17)8-3-5-9(18-2)6-4-8/h3-6,11,14H,7H2,1-2H3,(H2,15,16,17)/t11-/m1/s1
InChIKey: LUULKKFHGAQKEF-LLVKDONJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccc(cc1)[CH](OCC(=O)N(C)O)[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)C(OCC(=O)N(O)C)c1ccc(OC)cc1
OpenEye OEToolkits 1.7.6CN(C(=O)COC(c1ccc(cc1)OC)P(=O)(O)O)O
CACTVS 3.370COc1ccc(cc1)[C@H](OCC(=O)N(C)O)[P](O)(O)=O
OpenEye OEToolkits 1.7.6CN(C(=O)CO[C@@H](c1ccc(cc1)OC)P(=O)(O)O)O
Name:[(R)-{2-[hydroxy(methyl)amino]-2-oxoethoxy}(4-methoxyphenyl)methyl]phosphonic acid
ZINC: ZINC000219081606
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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