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BioLiP

PDB CCD ID: 957
Number of entries in BioLiP: 6
Chemical formula: C24 H32 F2 N2 O2 S
InChI: InChI=1S/C24H32F2N2O2S/c1-15(29)28-20(9-16-7-18(25)11-19(26)8-16)21(30)13-27-24(5-6-24)22-10-17(14-31-22)12-23(2,3)4/h7-8,10-11,14,20-21,27,30H,5-6,9,12-13H2,1-4H3,(H,28,29)/t20-,21+/m0/s1
InChIKey: YEGCCSKZPHGALE-LEWJYISDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(=O)NC(Cc1cc(cc(c1)F)F)C(CNC2(CC2)c3cc(cs3)CC(C)(C)C)O
ACDLabs 12.01Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)CNC3(c2scc(c2)CC(C)(C)C)CC3
OpenEye OEToolkits 1.7.0CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H](CNC2(CC2)c3cc(cs3)CC(C)(C)C)O
CACTVS 3.370CC(=O)N[CH](Cc1cc(F)cc(F)c1)[CH](O)CNC2(CC2)c3scc(CC(C)(C)C)c3
CACTVS 3.370CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC2(CC2)c3scc(CC(C)(C)C)c3
Name:N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropyl]acetamide
ChEMBL: CHEMBL1230648
ZINC: ZINC000058655658
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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