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BioLiP

PDB CCD ID: JL5
Number of entries in BioLiP: 1
Chemical formula: C29 H31 Cl N4 O4 S
InChI: InChI=1S/C29H31ClN4O4S/c1-4-22-23(19-15-20(26(35)25(30)17(19)2)34-12-10-33(3)11-13-34)24-27(31-16-32-28(24)39-22)38-21(29(36)37)14-18-8-6-5-7-9-18/h5-9,15-16,21,35H,4,10-14H2,1-3H3,(H,36,37)/t21-/m1/s1
InChIKey: OZKTZQZOQQOTJP-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1c4cc(N5CCN(C)CC5)c(O)c(Cl)c4C
OpenEye OEToolkits 2.0.7CCc1c(c2c(ncnc2s1)OC(Cc3ccccc3)C(=O)O)c4cc(c(c(c4C)Cl)O)N5CCN(CC5)C
CACTVS 3.385CCc1sc2ncnc(O[CH](Cc3ccccc3)C(O)=O)c2c1c4cc(N5CCN(C)CC5)c(O)c(Cl)c4C
OpenEye OEToolkits 2.0.7CCc1c(c2c(ncnc2s1)O[C@H](Cc3ccccc3)C(=O)O)c4cc(c(c(c4C)Cl)O)N5CCN(CC5)C
Name:(2~{R})-2-[5-[3-chloranyl-2-methyl-5-(4-methylpiperazin-1-yl)-4-oxidanyl-phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid
ChEMBL: CHEMBL4537357
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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