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BioLiP

PDB CCD ID: W51
Number of entries in BioLiP: 1
Chemical formula: C11 H15 Cl N4
InChI: InChI=1S/C11H15ClN4/c12-9-10(13)14-6-15-11(9)16-5-7-1-3-8(16)4-2-7/h6-8H,1-5H2,(H2,13,14,15)/t7-,8+
InChIKey: KOPSTLNXEGIBTP-OCAPTIKFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc(N2CC3CCC2CC3)c1Cl
ACDLabs 12.01C3C2CN(c1c(c(N)ncn1)Cl)C(CC2)C3
OpenEye OEToolkits 2.0.7c1nc(c(c(n1)N2CC3CCC2CC3)Cl)N
Name:6-[(1s,4s)-2-azabicyclo[2.2.2]octan-2-yl]-5-chloropyrimidin-4-amine
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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