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BioLiP

PDB CCD ID: XP0
Number of entries in BioLiP: 4
Chemical formula: C18 H17 N5
InChI: InChI=1S/C18H17N5/c19-18-21-16-15(17(22-18)23-10-4-5-11-23)14(12-20-16)9-8-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,10-11H2,(H3,19,20,21,22)
InChIKey: PFDYIZWUJSPGHR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n2c(nc(c3c(C#Cc1ccccc1)cnc23)N4CCCC4)N
OpenEye OEToolkits 1.9.2c1ccc(cc1)C#Cc2c[nH]c3c2c(nc(n3)N)N4CCCC4
CACTVS 3.385Nc1nc2[nH]cc(C#Cc3ccccc3)c2c(n1)N4CCCC4
Name:5-(phenylethynyl)-4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
ChEMBL: CHEMBL3318495
ZINC: ZINC000222800142
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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