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BioLiP

PDB CCD ID: YF7
Number of entries in BioLiP: 2
Chemical formula: C21 H18 Cl F N3 O3 P S
InChI: InChI=1S/C21H18ClFN3O3PS/c1-12-5-6-14(9-17(12)22)18-10-16-20(24-11-25-21(16)31-18)26-19(30(27,28)29)8-13-3-2-4-15(23)7-13/h2-7,9-11,19H,8H2,1H3,(H,24,25,26)(H2,27,28,29)/t19-/m0/s1
InChIKey: ZSPBSSJYWQDARC-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Cl)c2cc3c(ncnc3s2)NC(Cc4cccc(c4)F)P(=O)(O)O
CACTVS 3.385Cc1ccc(cc1Cl)c2sc3ncnc(N[C@H](Cc4cccc(F)c4)[P](O)(O)=O)c3c2
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Cl)c2cc3c(ncnc3s2)N[C@H](Cc4cccc(c4)F)P(=O)(O)O
CACTVS 3.385Cc1ccc(cc1Cl)c2sc3ncnc(N[CH](Cc4cccc(F)c4)[P](O)(O)=O)c3c2
ACDLabs 12.01c1c(Cl)c(C)ccc1c2sc3c(c2)c(ncn3)NC(Cc4cccc(c4)F)P(O)(O)=O
Name:[(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-(3-fluorophenyl)ethyl]phosphonic acid
ChEMBL: CHEMBL4516343
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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