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BioLiP

PDB CCD ID: T77
Number of entries in BioLiP: 2
Chemical formula: C26 H29 N5 O S2
InChI: InChI=1S/C26H29N5OS2/c1-31(2)12-13-32-20-10-8-19(9-11-20)24-22(18-6-4-3-5-7-18)23-25(28-17-29-26(23)30-24)27-16-21-33-14-15-34-21/h3-11,17,21H,12-16H2,1-2H3,(H2,27,28,29,30)
InChIKey: RHDMCDPPAAUUMD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN(C)CCOc1ccc(cc1)c2[nH]c3ncnc(NCC4SCCS4)c3c2c5ccccc5
OpenEye OEToolkits 1.7.6CN(C)CCOc1ccc(cc1)c2c(c3c([nH]2)ncnc3NCC4SCCS4)c5ccccc5
ACDLabs 12.01n4c(NCC1SCCS1)c5c(c2ccccc2)c(c3ccc(OCCN(C)C)cc3)nc5nc4
Name:6-{4-[2-(dimethylamino)ethoxy]phenyl}-N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBL: CHEMBL2087873
ZINC: ZINC000035850835
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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