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BioLiP

PDB CCD ID: X78
Number of entries in BioLiP: 1
Chemical formula: C21 H19 N3 O3 S
InChI: InChI=1S/C21H19N3O3S/c1-10(2)12-6-4-7-13-16(18(20(26)27)24-17(12)13)14-8-5-9-15-19(14)28-21(23-15)22-11(3)25/h4-10,24H,1-3H3,(H,26,27)(H,22,23,25)
InChIKey: HEFVFNSNKMPULT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)c1cccc2c1[nH]c(c2c3cccc4c3sc(n4)NC(=O)C)C(=O)O
CACTVS 3.385CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3cccc4nc(NC(C)=O)sc34
Name:3-(2-acetamido-1,3-benzothiazol-7-yl)-7-propan-2-yl-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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