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BioLiP

PDB CCD ID: 842
Number of entries in BioLiP: 4
Chemical formula: C27 H32 F2 N4 O2
InChI: InChI=1S/C27H32F2N4O2/c1-19(34)32-25(15-20-13-22(28)17-23(29)14-20)26(35)18-30-27(9-3-2-4-10-27)21-7-5-8-24(16-21)33-12-6-11-31-33/h5-8,11-14,16-17,25-26,30,35H,2-4,9-10,15,18H2,1H3,(H,32,34)/t25-,26+/m0/s1
InChIKey: QXNFPOMRKODYSK-IZZNHLLZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H](CNC2(CCCCC2)c3cccc(c3)n4cccn4)O
CACTVS 3.370CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC2(CCCCC2)c3cccc(c3)n4cccn4
ACDLabs 12.01Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)CNC4(c2cccc(c2)n3nccc3)CCCCC4
OpenEye OEToolkits 1.7.0CC(=O)NC(Cc1cc(cc(c1)F)F)C(CNC2(CCCCC2)c3cccc(c3)n4cccn4)O
CACTVS 3.370CC(=O)N[CH](Cc1cc(F)cc(F)c1)[CH](O)CNC2(CCCCC2)c3cccc(c3)n4cccn4
Name:N-[(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-({1-[3-(1H-pyrazol-1-yl)phenyl]cyclohexyl}amino)propyl]acetamide
ChEMBL: CHEMBL572081
ZINC: ZINC000045286908
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)(download the PDF file).
  • 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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