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BioLiP

PDB CCD ID: QKK
Number of entries in BioLiP: 1
Chemical formula: C12 H11 F2 N7 O5 S2
InChI: InChI=1S/C12H11F2N7O5S2/c13-5-1-4(2-6(14)7(5)18-12(24)20-19-11(15)16)28(25,26)21-9-8(10(22)23)17-3-27-9/h1-3,21H,(H,22,23)(H4,15,16,19)(H2,18,20,24)
InChIKey: MDBJDQPFGYPCRJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/NNC(=O)Nc1c(cc(cc1F)S(=O)(=O)Nc2c(ncs2)C(=O)O)F
OpenEye OEToolkits 2.0.7c1c(cc(c(c1F)NC(=O)NNC(=N)N)F)S(=O)(=O)Nc2c(ncs2)C(=O)O
CACTVS 3.385NC(=N)NNC(=O)Nc1c(F)cc(cc1F)[S](=O)(=O)Nc2scnc2C(O)=O
Name:5-[[4-(carbamimidamidocarbamoylamino)-3,5-bis(fluoranyl)phenyl]sulfonylamino]-1,3-thiazole-4-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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