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BioLiP

PDB CCD ID: XQ5
Number of entries in BioLiP: 1
Chemical formula: C23 H24 F N7 O4 S
InChI: InChI=1S/C23H24FN7O4S/c1-12(31-10-15(29-30-31)9-27-23(25)26)16-4-3-5-17-19(21(22(32)33)28-20(16)17)13-6-7-14(18(24)8-13)11-36(2,34)35/h3-8,10,12,28H,9,11H2,1-2H3,(H,32,33)(H4,25,26,27)/t12-/m0/s1
InChIKey: CJYFTDZSIPERAZ-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](n1cc(CNC(N)=N)nn1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4
CACTVS 3.385C[C@H](n1cc(CNC(N)=N)nn1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4
OpenEye OEToolkits 2.0.7CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)n4cc(nn4)CNC(=N)N
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NCc1cn(nn1)[C@@H](C)c2cccc3c2[nH]c(c3c4ccc(c(c4)F)CS(=O)(=O)C)C(=O)O
Name:7-[(1~{S})-1-[4-(carbamimidamidomethyl)-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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