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BioLiP

PDB CCD ID: W61
Number of entries in BioLiP: 2
Chemical formula: C22 H26 F3 N5 O S
InChI: InChI=1S/C22H26F3N5OS/c23-22(24,25)20-12-19(16-3-1-2-4-17(16)27-20)29-7-5-28(6-8-29)15-11-18(26-13-15)21(31)30-9-10-32-14-30/h1-4,12,15,18,26H,5-11,13-14H2/t15-,18-/m0/s1
InChIKey: JWKZKADFQDTDIU-YJBOKZPZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370FC(F)(F)c1cc(N2CCN(CC2)[C@@H]3CN[C@@H](C3)C(=O)N4CCSC4)c5ccccc5n1
OpenEye OEToolkits 1.7.2c1ccc2c(c1)c(cc(n2)C(F)(F)F)N3CCN(CC3)[C@H]4C[C@H](NC4)C(=O)N5CCSC5
OpenEye OEToolkits 1.7.2c1ccc2c(c1)c(cc(n2)C(F)(F)F)N3CCN(CC3)C4CC(NC4)C(=O)N5CCSC5
CACTVS 3.370FC(F)(F)c1cc(N2CCN(CC2)[CH]3CN[CH](C3)C(=O)N4CCSC4)c5ccccc5n1
ACDLabs 12.01O=C(N1CCSC1)C5NCC(N4CCN(c2c3ccccc3nc(c2)C(F)(F)F)CC4)C5
Name:1,3-thiazolidin-3-yl[(2S,4S)-4-{4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl}pyrrolidin-2-yl]methanone
ChEMBL: CHEMBL2058971
ZINC: ZINC000084690752
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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