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BioLiP

PDB CCD ID: SR7
Number of entries in BioLiP: 12
Chemical formula: C25 H23 N7 O S
InChI: InChI=1S/C25H23N7OS/c33-24(22-13-27-20-7-3-4-8-21(20)28-22)29-19-6-2-1-5-18(19)23-15-32-17(16-34-25(32)30-23)14-31-11-9-26-10-12-31/h1-8,13,15-16,26H,9-12,14H2,(H,29,33)
InChIKey: IASPBORHOMBZMY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1nc2c(nc1)cccc2)Nc6c(c3nc4scc(n4c3)CN5CCNCC5)cccc6
OpenEye OEToolkits 1.7.6c1ccc(c(c1)c2cn3c(csc3n2)CN4CCNCC4)NC(=O)c5cnc6ccccc6n5
CACTVS 3.370O=C(Nc1ccccc1c2cn3c(CN4CCNCC4)csc3n2)c5cnc6ccccc6n5
Name:N-{2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl}quinoxaline-2-carboxamide
ChEMBL: CHEMBL257991
DrugBank: DB17057
ZINC: ZINC000029043612
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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