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BioLiP

PDB CCD ID: A4X
Number of entries in BioLiP: 1
Chemical formula: C27 H39 F2 N5 O S
InChI: InChI=1S/C27H39F2N5OS/c1-17(2)25-32-31-18(3)34(25)23-14-21-4-5-22(15-23)33(21)12-8-24(20-9-13-36-16-20)30-26(35)19-6-10-27(28,29)11-7-19/h9,13,16-17,19,21-24H,4-8,10-12,14-15H2,1-3H3,(H,30,35)/t21-,22+,23-,24-/m0/s1
InChIKey: KESMRFWRGXZDEF-KIHHCIJBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1nnc(C)n1[C@@H]2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(=O)C4CCC(F)(F)CC4)c5cscc5
OpenEye OEToolkits 2.0.6Cc1nnc(n1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](c4ccsc4)NC(=O)C5CCC(CC5)(F)F)C(C)C
CACTVS 3.385CC(C)c1nnc(C)n1[CH]2C[CH]3CC[CH](C2)N3CC[CH](NC(=O)C4CCC(F)(F)CC4)c5cscc5
OpenEye OEToolkits 2.0.6Cc1nnc(n1C2CC3CCC(C2)N3CCC(c4ccsc4)NC(=O)C5CCC(CC5)(F)F)C(C)C
ACDLabs 12.01c1(C(C)C)n(c(C)nn1)C2CC5CCC(C2)N5CCC(NC(C3CCC(F)(F)CC3)=O)c4ccsc4
Name:4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-3-yl)propyl]cyclohexane-1-carboxamide
ChEMBL: CHEMBL4249798
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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