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BioLiP

PDB CCD ID: R3Y
Number of entries in BioLiP: 2
Chemical formula: C23 H21 Cl F N3 O3 S
InChI: InChI=1S/C23H21ClFN3O3S/c1-12-6-13(24)7-16(22(12)31-19-10-26-9-17(19)25)15-4-5-27-18-8-14(32-23(15)18)11-28-20(29)2-3-21(28)30/h4-8,17,19,26H,2-3,9-11H2,1H3/t17-,19+/m0/s1
InChIKey: SWLBIOVQZDSJKD-PKOBYXMFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1OC2CNCC2F)c3ccnc4c3sc(c4)CN5C(=O)CCC5=O)Cl
CACTVS 3.385Cc1cc(Cl)cc(c1O[C@@H]2CNC[C@@H]2F)c3ccnc4cc(CN5C(=O)CCC5=O)sc34
ACDLabs 12.01Cc4cc(Cl)cc(c2ccnc3cc(CN1C(CCC1=O)=O)sc23)c4OC5CNCC5F
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1O[C@@H]2CNC[C@@H]2F)c3ccnc4c3sc(c4)CN5C(=O)CCC5=O)Cl
CACTVS 3.385Cc1cc(Cl)cc(c1O[CH]2CNC[CH]2F)c3ccnc4cc(CN5C(=O)CCC5=O)sc34
Name:1-{[7-(5-chloro-2-{[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}-1H-pyrrole-2,5-dione
ChEMBL: CHEMBL4641569
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)(download the PDF file).
  • 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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