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BioLiP Library

PDB CCD ID: AXK
Number of entries in BioLiP: 1
Chemical formula: C20 H17 Cl2 O5 P
InChI: InChI=1S/C20H17Cl2O5P/c21-17-9-8-16(11-18(17)22)19(23)15-3-1-2-14(10-15)12-4-6-13(7-5-12)20(24)28(25,26)27/h1-11,19-20,23-24H,(H2,25,26,27)/t19-,20+/m1/s1
InChIKey: KYNFSOSPDJUFDE-UXHICEINSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[CH](c1cccc(c1)c2ccc(cc2)[CH](O)[P](O)(O)=O)c3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 2.0.6c1cc(cc(c1)[C@H](c2ccc(c(c2)Cl)Cl)O)c3ccc(cc3)[C@@H](O)P(=O)(O)O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(c2ccc(c(c2)Cl)Cl)O)c3ccc(cc3)C(O)P(=O)(O)O
CACTVS 3.385O[C@H](c1cccc(c1)c2ccc(cc2)[C@@H](O)[P](O)(O)=O)c3ccc(Cl)c(Cl)c3
Name:[(~{S})-[4-[3-[(~{R})-(3,4-dichlorophenyl)-oxidanyl-methyl]phenyl]phenyl]-oxidanyl-methyl]phosphonic acid
ChEMBL: CHEMBL2431664
ZINC: ZINC000096284978
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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