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BioLiP

PDB CCD ID: 7TL
Number of entries in BioLiP: 9
Chemical formula: C21 H18 Cl F3 N4 O4 S
InChI: InChI=1S/C21H18ClF3N4O4S/c1-33-20(32)15-13(8-29-9-21(24,25)7-14(29)19(30)31)27-17(18-26-4-5-34-18)28-16(15)11-3-2-10(23)6-12(11)22/h2-6,14,16H,7-9H2,1H3,(H,27,28)(H,30,31)/t14-,16-/m0/s1
InChIKey: PEWCUEKNYZSVSW-HOCLYGCPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)C1=C(CN2CC(F)(F)C[CH]2C(O)=O)NC(=N[CH]1c3ccc(F)cc3Cl)c4sccn4
CACTVS 3.385COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(O)=O)NC(=N[C@H]1c3ccc(F)cc3Cl)c4sccn4
OpenEye OEToolkits 2.0.6COC(=O)C1=C(NC(=N[C@H]1c2ccc(cc2Cl)F)c3nccs3)CN4CC(C[C@H]4C(=O)O)(F)F
OpenEye OEToolkits 2.0.6COC(=O)C1=C(NC(=NC1c2ccc(cc2Cl)F)c3nccs3)CN4CC(CC4C(=O)O)(F)F
Name:(2S)-1-[[(4R)-4-(2-chloranyl-4-fluoranyl-phenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-bis(fluoranyl)pyrrolidine-2-carboxylic acid
ChEMBL: CHEMBL4446995
ZINC: ZINC000215332403
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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