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BioLiP

PDB CCD ID: XQE
Number of entries in BioLiP: 1
Chemical formula: C25 H27 F N6 O6 S
InChI: InChI=1S/C25H27FN6O6S/c1-13(32-10-16(30-31-32)9-28-24(34)20(27)11-33)17-4-3-5-18-21(23(25(35)36)29-22(17)18)14-6-7-15(19(26)8-14)12-39(2,37)38/h3-8,10,13,20,29,33H,9,11-12,27H2,1-2H3,(H,28,34)(H,35,36)/t13-,20-/m0/s1
InChIKey: DNEFDWMYNRBXRW-RBZFPXEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)n4cc(nn4)CNC(=O)C(CO)N
CACTVS 3.385C[CH](n1cc(CNC(=O)[CH](N)CO)nn1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4
CACTVS 3.385C[C@H](n1cc(CNC(=O)[C@@H](N)CO)nn1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4
OpenEye OEToolkits 2.0.7C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)n4cc(nn4)CNC(=O)[C@H](CO)N
Name:7-[(1~{S})-1-[4-[[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]methyl]-1,2,3-triazol-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
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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