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BioLiP

PDB CCD ID: OK2
Number of entries in BioLiP: 1
Chemical formula: C40 H38 Cl F N6 O5 S
InChI: InChI=1S/C40H38ClFN6O5S/c1-25-30(11-12-32(36(25)41)51-20-19-48-17-15-47(2)16-18-48)34-35-38(45-24-46-39(35)54-37(34)26-7-9-28(42)10-8-26)53-33(40(49)50)21-27-5-3-4-6-31(27)52-23-29-22-43-13-14-44-29/h3-14,22,24,33H,15-21,23H2,1-2H3,(H,49,50)/t33-/m1/s1
InChIKey: SADZXBZFMGZHNM-MGBGTMOVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(ccc(c1Cl)OCCN2CCN(CC2)C)c3c4c(ncnc4sc3c5ccc(cc5)F)O[C@H](Cc6ccccc6OCc7cnccn7)C(=O)O
CACTVS 3.385CN1CCN(CCOc2ccc(c(C)c2Cl)c3c(sc4ncnc(O[CH](Cc5ccccc5OCc6cnccn6)C(O)=O)c34)c7ccc(F)cc7)CC1
OpenEye OEToolkits 2.0.7Cc1c(ccc(c1Cl)OCCN2CCN(CC2)C)c3c4c(ncnc4sc3c5ccc(cc5)F)OC(Cc6ccccc6OCc7cnccn7)C(=O)O
CACTVS 3.385CN1CCN(CCOc2ccc(c(C)c2Cl)c3c(sc4ncnc(O[C@H](Cc5ccccc5OCc6cnccn6)C(O)=O)c34)c7ccc(F)cc7)CC1
Name:(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoic acid
ChEMBL: CHEMBL4758300
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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