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BioLiP

PDB CCD ID: C7O
Number of entries in BioLiP: 2
Chemical formula: C21 H23 F2 N5 O4 S2
InChI: InChI=1S/C21H23F2N5O4S2/c1-20(21(11-33-19(24)28-20)4-6-34(30,31)7-5-21)14-8-13(2-3-15(14)23)27-18(29)16-9-26-17(10-25-16)32-12-22/h2-3,8-10H,4-7,11-12H2,1H3,(H2,24,28)(H,27,29)/t20-/m1/s1
InChIKey: DZTJZUAOGBUBNK-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(C2(CCS(=O)(=O)CC2)CSC(=N1)N)c3cc(ccc3F)NC(=O)c4cnc(cn4)OCF
OpenEye OEToolkits 2.0.6C[C@]1(C2(CCS(=O)(=O)CC2)CSC(=N1)N)c3cc(ccc3F)NC(=O)c4cnc(cn4)OCF
CACTVS 3.385C[C]1(N=C(N)SCC12CC[S](=O)(=O)CC2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F
CACTVS 3.385C[C@@]1(N=C(N)SCC12CC[S](=O)(=O)CC2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F
Name:N-[3-[(5R)-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2,9$l^{6}-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
ChEMBL: CHEMBL4465534
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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