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BioLiP

PDB CCD ID: JLH
Number of entries in BioLiP: 1
Chemical formula: C31 H35 Cl N4 O4 S
InChI: InChI=1S/C31H35ClN4O4S/c1-4-25-26(22-10-11-23(28(32)20(22)2)39-17-16-36-14-12-35(3)13-15-36)27-29(33-19-34-30(27)41-25)40-24(31(37)38)18-21-8-6-5-7-9-21/h5-11,19,24H,4,12-18H2,1-3H3,(H,37,38)/t24-/m1/s1
InChIKey: ORTDLNZBBWXSKF-XMMPIXPASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1sc2ncnc(O[CH](Cc3ccccc3)C(O)=O)c2c1c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C
CACTVS 3.385CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C
OpenEye OEToolkits 2.0.7CCc1c(c2c(ncnc2s1)OC(Cc3ccccc3)C(=O)O)c4ccc(c(c4C)Cl)OCCN5CCN(CC5)C
OpenEye OEToolkits 2.0.7CCc1c(c2c(ncnc2s1)O[C@H](Cc3ccccc3)C(=O)O)c4ccc(c(c4C)Cl)OCCN5CCN(CC5)C
Name:(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid
ChEMBL: CHEMBL4472351
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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