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BioLiP

PDB CCD ID: 65J
Number of entries in BioLiP: 1
Chemical formula: C16 H19 N5 O S
InChI: InChI=1S/C16H19N5OS/c1-4-21-14-12(13(17)19-16(18)20-14)9(2)15(21)23-11-7-5-6-10(8-11)22-3/h5-8H,4H2,1-3H3,(H4,17,18,19,20)
InChIKey: ULDSMDKWSKBCEI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCn1c(Sc2cccc(OC)c2)c(C)c3c(N)nc(N)nc13
OpenEye OEToolkits 2.0.4CCn1c2c(c(c1Sc3cccc(c3)OC)C)c(nc(n2)N)N
ACDLabs 12.01c12n(CC)c(c(c1c(N)nc(n2)N)C)Sc3cc(ccc3)OC
Name:7-ethyl-6-[(3-methoxyphenyl)sulfanyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
ChEMBL: CHEMBL4227124
ZINC: ZINC000584905315
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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