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BioLiP

PDB CCD ID: X9F
Number of entries in BioLiP: 1
Chemical formula: C18 H16 N6 O2 S
InChI: InChI=1S/C18H16N6O2S/c1-27(25,26)13-5-2-4-12(10-13)21-18-19-9-8-17(23-18)22-15-6-3-7-16-14(15)11-20-24-16/h2-11H,1H3,(H,20,24)(H2,19,21,22,23)
InChIKey: FIWCLCRWDUELGO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352C[S](=O)(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1
ACDLabs 10.04O=S(=O)(c1cccc(c1)Nc2nccc(n2)Nc3cccc4c3cnn4)C
OpenEye OEToolkits 1.6.1CS(=O)(=O)c1cccc(c1)Nc2nccc(n2)Nc3cccc4c3cn[nH]4
Name:N^4^-1H-INDAZOL-4-YL-N^2^-[3-(METHYLSULFONYL)PHENYL]PYRIMIDINE-2,4-DIAMINE
ChEMBL: CHEMBL1236772
ZINC: ZINC000034840816
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)(download the PDF file).
  • 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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