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BioLiP

PDB CCD ID: 8DY
Number of entries in BioLiP: 1
Chemical formula: C22 H25 N5 O3 S
InChI: InChI=1S/C22H25N5O3S/c1-15(14-27(2)3)31(29,30)18-11-9-16(10-12-18)19-13-24-21(23)20(26-19)22(28)25-17-7-5-4-6-8-17/h4-13,15H,14H2,1-3H3,(H2,23,24)(H,25,28)/t15-/m0/s1
InChIKey: GNEFGLFGNKFHAR-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(C)(CN(C)C)S(=O)(=O)c3ccc(c1cnc(c(n1)C(=O)Nc2ccccc2)N)cc3
OpenEye OEToolkits 2.0.6CC(CN(C)C)S(=O)(=O)c1ccc(cc1)c2cnc(c(n2)C(=O)Nc3ccccc3)N
CACTVS 3.385C[CH](CN(C)C)[S](=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)C(=O)Nc3ccccc3
CACTVS 3.385C[C@@H](CN(C)C)[S](=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)C(=O)Nc3ccccc3
OpenEye OEToolkits 2.0.6C[C@@H](CN(C)C)S(=O)(=O)c1ccc(cc1)c2cnc(c(n2)C(=O)Nc3ccccc3)N
Name:3-amino-6-(4-{[(2S)-1-(dimethylamino)propan-2-yl]sulfonyl}phenyl)-N-phenylpyrazine-2-carboxamide
ZINC: ZINC000071297123
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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