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BioLiP

PDB CCD ID: U6Q
Number of entries in BioLiP: 1
Chemical formula: C24 H22 Cl N3 O2 S
InChI: InChI=1S/C24H22ClN3O2S/c1-3-19-20(16-10-7-11-17(25)14(16)2)21-22(26-13-27-23(21)31-19)28-18(24(29)30)12-15-8-5-4-6-9-15/h4-11,13,18H,3,12H2,1-2H3,(H,29,30)(H,26,27,28)/t18-/m1/s1
InChIKey: MLKUMODNHNMDBV-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c(c2c(ncnc2s1)NC(Cc3ccccc3)C(=O)O)c4cccc(c4C)Cl
OpenEye OEToolkits 2.0.7CCc1c(c2c(ncnc2s1)N[C@H](Cc3ccccc3)C(=O)O)c4cccc(c4C)Cl
CACTVS 3.385CCc1sc2ncnc(N[CH](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c4C
CACTVS 3.385CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c4C
Name:(2~{R})-2-[[5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
ChEMBL: CHEMBL4515659
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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