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BioLiP

PDB CCD ID: HAW
Number of entries in BioLiP: 1
Chemical formula: C28 H23 N7 O2 S
InChI: InChI=1S/C28H23N7O2S/c1-35-11-8-20-6-7-21(12-26(20)35)23-13-22(14-25-28(23)32-10-9-31-25)34-24-4-2-3-5-27(24)38(36,37)33-17-19-15-29-18-30-16-19/h2-16,18,33-34H,17H2,1H3
InChIKey: FHKKLQIBTXYWGR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1ccc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5ccccc5S(=O)(=O)NCc6cncnc6
CACTVS 3.385Cn1ccc2ccc(cc12)c3cc(Nc4ccccc4[S](=O)(=O)NCc5cncnc5)cc6nccnc36
Name:2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(pyrimidin-5-ylmethyl)benzenesulfonamide
ChEMBL: CHEMBL4553861
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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