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BioLiP

PDB CCD ID: 65H
Number of entries in BioLiP: 1
Chemical formula: C15 H17 N5 O S
InChI: InChI=1S/C15H17N5OS/c1-8-11-12(16)18-15(17)19-13(11)20(2)14(8)22-10-6-4-9(21-3)5-7-10/h4-7H,1-3H3,(H4,16,17,18,19)
InChIKey: OKWZEJPRXOZLRD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1c2c(nc(nc2n(c1Sc3ccc(cc3)OC)C)N)N
ACDLabs 12.01c12nc(nc(c1c(C)c(n2C)Sc3ccc(OC)cc3)N)N
CACTVS 3.385COc1ccc(Sc2n(C)c3nc(N)nc(N)c3c2C)cc1
Name:6-[(4-methoxyphenyl)sulfanyl]-5,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
ChEMBL: CHEMBL4226465
ZINC: ZINC000584905292
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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