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BioLiP

PDB CCD ID: 2DN
Number of entries in BioLiP: 3
Chemical formula: C16 H15 N5 O7 S2
InChI: InChI=1S/C16H15N5O7S2/c1-8(22)17-15-18-19-16(29-15)30(26,27)20-14(25)12-6-9-5-10(28-2)3-4-11(9)21(12)7-13(23)24/h3-6H,7H2,1-2H3,(H,20,25)(H,23,24)(H,17,18,22)
InChIKey: VIHSTBSIMXHLDH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c1nnc(s1)NC(=O)C)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
OpenEye OEToolkits 1.7.6CC(=O)Nc1nnc(s1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC
CACTVS 3.385COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3sc(NC(C)=O)nn3
Name:[2-({[5-(acetylamino)-1,3,4-thiadiazol-2-yl]sulfonyl}carbamoyl)-5-methoxy-1H-indol-1-yl]acetic acid
ZINC: ZINC000098208133
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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