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BioLiP

PDB CCD ID: RMX
Number of entries in BioLiP: 6
Chemical formula: C26 H30 N10 O2 S
InChI: InChI=1S/C26H30N10O2S/c1-16(2)36-15-31-22-24(29-13-18-8-10-19(11-9-18)20-7-5-6-12-28-20)32-26(33-25(22)36)30-14-21-23(39(27,37)38)17(3)34-35(21)4/h5-12,15-16H,13-14H2,1-4H3,(H2,27,37,38)(H2,29,30,32,33)
InChIKey: DCNMIIRVWOSZDG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)n1cnc2c(NCc3ccc(cc3)c4ccccn4)nc(NCc5n(C)nc(C)c5[S](N)(=O)=O)nc12
OpenEye OEToolkits 3.1.0.0Cc1c(c(n(n1)C)CNc2nc(c3c(n2)n(cn3)C(C)C)NCc4ccc(cc4)c5ccccn5)S(=O)(=O)N
Name:1,3-dimethyl-5-[[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]methyl]pyrazole-4-sulfonamide
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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