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BioLiP

PDB CCD ID: 1LI
Number of entries in BioLiP: 1
Chemical formula: C28 H38 F2 N2 O2
InChI: InChI=1S/C28H38F2N2O2/c1-19(33)32-25(15-20-13-23(29)17-24(30)14-20)26(34)18-31-28(11-6-5-7-12-28)22-10-8-9-21(16-22)27(2,3)4/h8-10,13-14,16-17,25-26,31,34H,5-7,11-12,15,18H2,1-4H3,(H,32,33)/t25-,26+/m0/s1
InChIKey: RJXIEHBFRZLGTH-IZZNHLLZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC(=O)N[CH](Cc1cc(F)cc(F)c1)[CH](O)CNC2(CCCCC2)c3cccc(c3)C(C)(C)C
ACDLabs 11.02Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)CNC3(c2cccc(c2)C(C)(C)C)CCCCC3
OpenEye OEToolkits 1.7.0CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H](CNC2(CCCCC2)c3cccc(c3)C(C)(C)C)O
OpenEye OEToolkits 1.7.0CC(=O)NC(Cc1cc(cc(c1)F)F)C(CNC2(CCCCC2)c3cccc(c3)C(C)(C)C)O
CACTVS 3.352CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC2(CCCCC2)c3cccc(c3)C(C)(C)C
Name:N-[(1S,2R)-3-{[1-(3-tert-butylphenyl)cyclohexyl]amino}-1-(3,5-difluorobenzyl)-2-hydroxypropyl]acetamide
ChEMBL: CHEMBL571860
ZINC: ZINC000036413296
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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