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BioLiP

PDB CCD ID: IIG
Number of entries in BioLiP: 2
Chemical formula: C22 H28 F3 N O3
InChI: InChI=1S/C22H28F3NO3/c1-20(28,22(23,24)25)15-4-2-14(3-5-15)19(27)26(17-8-9-17)18-10-12-21(29,13-11-18)16-6-7-16/h2-5,16-18,28-29H,6-13H2,1H3/t18-,20-,21+/m0/s1
InChIKey: SWXZIRVTPISJMP-SESVDKBCSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04FC(F)(F)C(O)(c1ccc(cc1)C(=O)N(C3CCC(O)(C2CC2)CC3)C4CC4)C
OpenEye OEToolkits 1.5.0CC(c1ccc(cc1)C(=O)N(C2CC2)C3CCC(CC3)(C4CC4)O)(C(F)(F)F)O
OpenEye OEToolkits 1.5.0C[C@](c1ccc(cc1)C(=O)N(C2CC2)C3CCC(CC3)(C4CC4)O)(C(F)(F)F)O
CACTVS 3.341C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@@H]3CC[C@](O)(CC3)C4CC4)C(F)(F)F
CACTVS 3.341C[C](O)(c1ccc(cc1)C(=O)N(C2CC2)[CH]3CC[C](O)(CC3)C4CC4)C(F)(F)F
Name:N-cyclopropyl-N-(cis-4-cyclopropyl-4-hydroxycyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
ChEMBL: CHEMBL526305
ZINC: ZINC000101176322
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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