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BioLiP

PDB CCD ID: QAO
Number of entries in BioLiP: 1
Chemical formula: C23 H19 Cl2 F6 N3 O2 S
InChI: InChI=1S/C23H19Cl2F6N3O2S/c24-21(25)23(36)34(18-6-8-19(9-7-18)37(27,28,29,30)31)20(16-4-2-11-32-14-16)22(35)33-12-10-15-3-1-5-17(26)13-15/h1-9,11,13-14,20-21H,10,12H2,(H,33,35)/t20-/m1/s1
InChIKey: QPUDXWFOZNQTRA-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FS(F)(F)(F)(F)c1ccc(cc1)N(C(=O)C(Cl)Cl)C(c1cccnc1)C(=O)NCCc1cccc(F)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)F)CCNC(=O)C(c2cccnc2)N(c3ccc(cc3)S(F)(F)(F)(F)F)C(=O)C(Cl)Cl
OpenEye OEToolkits 2.0.7c1cc(cc(c1)F)CCNC(=O)[C@@H](c2cccnc2)N(c3ccc(cc3)S(F)(F)(F)(F)F)C(=O)C(Cl)Cl
CACTVS 3.385Fc1cccc(CCNC(=O)[CH](N(C(=O)C(Cl)Cl)c2ccc(cc2)[S](F)(F)(F)(F)F)c3cccnc3)c1
CACTVS 3.385Fc1cccc(CCNC(=O)[C@H](N(C(=O)C(Cl)Cl)c2ccc(cc2)[S](F)(F)(F)(F)F)c3cccnc3)c1
Name:2-chloro-N-[(1R)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl]acetamide
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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