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BioLiP Library

PDB CCD ID: 8DR
Number of entries in BioLiP: 2
Chemical formula: C17 H19 N7 O5 S3
InChI: InChI=1S/C17H19N7O5S3/c18-17(19)20-7-2-4-11(16(26)27)21-15(25)14-10(6-8-30-14)24-32(28,29)12-5-1-3-9-13(12)23-31-22-9/h1,3,5-6,8,11,24H,2,4,7H2,(H,21,25)(H,26,27)(H4,18,19,20)/t11-/m0/s1
InChIKey: ZWWMEDURALZMEV-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c(c(c1)S(=O)(=O)Nc3ccsc3C(=O)NC(CCCNC(=N)N)C(=O)O)nsn2
ACDLabs 11.02O=C(O)C(NC(=O)c1sccc1NS(=O)(=O)c2cccc3nsnc23)CCCNC(=[N@H])N
CACTVS 3.352NC(=N)NCCC[C@H](NC(=O)c1sccc1N[S](=O)(=O)c2cccc3nsnc23)C(O)=O
OpenEye OEToolkits 1.7.0[H]/N=C(/N)\NCCC[C@@H](C(=O)O)NC(=O)c1c(ccs1)NS(=O)(=O)c2cccc3c2nsn3
CACTVS 3.352NC(=N)NCCC[CH](NC(=O)c1sccc1N[S](=O)(=O)c2cccc3nsnc23)C(O)=O
Name:(S)-2-(3-(benzo[c][1,2,5]thiadiazole-4-sulfonamido)thiophene-2-carboxamido)-5-guanidinopentanoic acid;
(2S)-2-[[3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)thiophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic acid
ChEMBL: CHEMBL1078974
ZINC: ZINC000044667951
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)(download the PDF file).
  • 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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