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BioLiP

PDB CCD ID: 3YR
Number of entries in BioLiP: 3
Chemical formula: C19 H16 F2 N4 O2 S
InChI: InChI=1S/C19H16F2N4O2S/c20-12-2-1-3-13(21)17(12)19-25-15(10-28-19)18(26)24-14-9-23-7-5-16(14)27-11-4-6-22-8-11/h1-3,5,7,9-11,22H,4,6,8H2,(H,24,26)/t11-/m0/s1
InChIKey: DNXZIJKGPFJRAA-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(c(c(c1)F)c2nc(cs2)C(=O)Nc3cnccc3OC4CCNC4)F
OpenEye OEToolkits 1.9.2c1cc(c(c(c1)F)c2nc(cs2)C(=O)Nc3cnccc3O[C@H]4CCNC4)F
CACTVS 3.385Fc1cccc(F)c1c2scc(n2)C(=O)Nc3cnccc3O[C@H]4CCNC4
CACTVS 3.385Fc1cccc(F)c1c2scc(n2)C(=O)Nc3cnccc3O[CH]4CCNC4
ACDLabs 12.01Fc1c(c(F)ccc1)c2nc(cs2)C(=O)Nc4c(OC3CCNC3)ccnc4
Name:2-(2,6-difluorophenyl)-N-{4-[(3S)-pyrrolidin-3-yloxy]pyridin-3-yl}-1,3-thiazole-4-carboxamide
ChEMBL: CHEMBL3354511
ZINC: ZINC000205515039
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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