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BioLiP

PDB CCD ID: XTU
Number of entries in BioLiP: 1
Chemical formula: C29 H35 F4 N7 O5 S2
InChI: InChI=1S/C29H35F4N7O5S2/c1-20-35-37-40(36-20)18-23-16-24(29(31,32)33)6-4-22(23)5-9-28(41)39-13-10-21(11-14-39)12-15-46(42,43)27-8-7-25(17-26(27)30)47(44,45)34-19-38(2)3/h4,6-8,16-17,19,21H,5,9-15,18H2,1-3H3/b34-19+
InChIKey: YEQLCNWTCBFZIH-ALQBTCKLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)CCS(=O)(=O)c4ccc(cc4F)S(=O)(=O)/N=C/N(C)C)C(F)(F)F
CACTVS 3.385CN(C)C=N[S](=O)(=O)c1ccc(c(F)c1)[S](=O)(=O)CCC2CCN(CC2)C(=O)CCc3ccc(cc3Cn4nnc(C)n4)C(F)(F)F
ACDLabs 12.01CN(C)/C=N/S(=O)(=O)c1ccc(c(F)c1)S(=O)(=O)CCC1CCN(CC1)C(=O)CCc1ccc(cc1Cn1nc(C)nn1)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)CCS(=O)(=O)c4ccc(cc4F)S(=O)(=O)N=CN(C)C)C(F)(F)F
Name:N'-(3-fluoro-4-{2-[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]ethanesulfonyl}benzene-1-sulfonyl)-N,N-dimethylmethanimidamide
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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