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BioLiP

PDB CCD ID: JTL
Number of entries in BioLiP: 4
Chemical formula: C14 H11 N3 O S
InChI: InChI=1S/C14H11N3OS/c18-14(17-9-11-2-1-7-19-11)10-3-4-12-13(8-10)16-6-5-15-12/h1-8H,9H2,(H,17,18)
InChIKey: ZZCPENMOMKGBMP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(NCc1sccc1)c2ccc3nccnc3c2
ACDLabs 12.01O=C(NCc1cccs1)c1cc2nccnc2cc1
OpenEye OEToolkits 2.0.7c1cc(sc1)CNC(=O)c2ccc3c(c2)nccn3
Name:N-[(thiophen-2-yl)methyl]quinoxaline-6-carboxamide
ChEMBL: CHEMBL4580935
ZINC: ZINC000000156495
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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