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BioLiP Library

PDB CCD ID: A1AJK
Number of entries in BioLiP: 1
Chemical formula: C16 H18 N6
InChI: InChI=1S/C16H18N6/c1-11-2-6-17-14(21-11)12-4-8-22(9-5-12)16-13-3-7-18-15(13)19-10-20-16/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H,18,19,20)
InChIKey: VTUREHAHVQEMJU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc1nc(ncc1)C1CCN(CC1)c1ncnc2[NH]ccc12
OpenEye OEToolkits 2.0.7Cc1ccnc(n1)C2CCN(CC2)c3c4cc[nH]c4ncn3
CACTVS 3.385Cc1ccnc(n1)C2CCN(CC2)c3ncnc4[nH]ccc34
Name:4-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
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)(download the PDF file).
  • 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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