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BioLiP

PDB CCD ID: 7UU
Number of entries in BioLiP: 1
Chemical formula: C18 H18 N2 O3 S
InChI: InChI=1S/C18H18N2O3S/c1-20(18(22)16-8-4-11-24-16)10-5-9-19-14-12-17(21)23-15-7-3-2-6-13(14)15/h2-4,6-8,11-12,19H,5,9-10H2,1H3
InChIKey: GHTHAUJPTBYQOJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(CCCNC1=CC(=O)Oc2c1cccc2)C(=O)c3cccs3
CACTVS 3.385CN(CCCNC1=CC(=O)Oc2ccccc12)C(=O)c3sccc3
Name:~{N}-methyl-~{N}-[3-[(2-oxidanylidenechromen-4-yl)amino]propyl]thiophene-2-carboxamide
ChEMBL: CHEMBL4082235
ZINC: ZINC000101665954
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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