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BioLiP

PDB CCD ID: AZ4
Number of entries in BioLiP: 2
Chemical formula: C19 H23 F4 N7 O5 S
InChI: InChI=1S/C19H23F4N7O5S/c20-14-7-24-17(25-8-14)2-1-15(30(32)13-31)11-36(33,34)29-5-3-28(4-6-29)18-26-9-16(10-27-18)35-12-19(21,22)23/h7-10,13,15,32H,1-6,11-12H2/t15-/m0/s1
InChIKey: BEMGDWJRAZUSRP-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385ON(C=O)[CH](CCc1ncc(F)cn1)C[S](=O)(=O)N2CCN(CC2)c3ncc(OCC(F)(F)F)cn3
CACTVS 3.385ON(C=O)[C@@H](CCc1ncc(F)cn1)C[S](=O)(=O)N2CCN(CC2)c3ncc(OCC(F)(F)F)cn3
OpenEye OEToolkits 1.7.6c1c(cnc(n1)N2CCN(CC2)S(=O)(=O)C[C@H](CCc3ncc(cn3)F)N(C=O)O)OCC(F)(F)F
OpenEye OEToolkits 1.7.6c1c(cnc(n1)N2CCN(CC2)S(=O)(=O)CC(CCc3ncc(cn3)F)N(C=O)O)OCC(F)(F)F
ACDLabs 12.01O=S(=O)(N2CCN(c1ncc(OCC(F)(F)F)cn1)CC2)CC(N(O)C=O)CCc3ncc(F)cn3
Name:N-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-({4-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperazin-1-yl}sulfonyl)butan-2-yl]-N-hydroxyformamide
ZINC: ZINC000098208685
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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