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BioLiP

PDB CCD ID: OCJ
Number of entries in BioLiP: 5
Chemical formula: C21 H17 N3 O2 S2
InChI: InChI=1S/C21H17N3O2S2/c22-13-4-1-3-12(9-13)11-24-21(26)18-8-7-17(27-18)14-5-2-6-16-15(14)10-19(28-16)20(23)25/h1-10H,11,22H2,(H2,23,25)(H,24,26)
InChIKey: SDZHQRUPXPKDOD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N(Cc1cccc(c1)N)C(=O)c2sc(cc2)c3cccc4c3cc(s4)C(N)=O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)N)CNC(=O)c2ccc(s2)c3cccc4c3cc(s4)C(=O)N
CACTVS 3.385NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NCc4cccc(N)c4)c2c1
Name:4-(5-{[(3-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide
ChEMBL: CHEMBL5191496
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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