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BioLiP

PDB CCD ID: W94
Number of entries in BioLiP: 2
Chemical formula: C23 H28 F3 N5 O S
InChI: InChI=1S/C23H28F3N5OS/c24-23(25,26)21-13-20(31(28-21)17-4-2-1-3-5-17)16-6-8-29(9-7-16)18-12-19(27-14-18)22(32)30-10-11-33-15-30/h1-5,13,16,18-19,27H,6-12,14-15H2/t18-,19-/m0/s1
InChIKey: CYNIHEXFNGMKLP-OALUTQOASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(cc1)n2c(cc(n2)C(F)(F)F)C3CCN(CC3)C4CC(NC4)C(=O)N5CCSC5
CACTVS 3.370FC(F)(F)c1cc([C@H]2CCN(CC2)[C@@H]3CN[C@@H](C3)C(=O)N4CCSC4)n(n1)c5ccccc5
CACTVS 3.370FC(F)(F)c1cc([CH]2CCN(CC2)[CH]3CN[CH](C3)C(=O)N4CCSC4)n(n1)c5ccccc5
OpenEye OEToolkits 1.7.2c1ccc(cc1)n2c(cc(n2)C(F)(F)F)C3CCN(CC3)[C@H]4C[C@H](NC4)C(=O)N5CCSC5
ACDLabs 12.01O=C(N1CCSC1)C5NCC(N4CCC(c3cc(nn3c2ccccc2)C(F)(F)F)CC4)C5
Name:[(2S,4S)-4-{4-[1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrrolidin-2-yl](1,3-thiazolidin-3-yl)methanone
ChEMBL: CHEMBL2147710
ZINC: ZINC000095607136
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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