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BioLiP

PDB CCD ID: WWJ
Number of entries in BioLiP: 1
Chemical formula: C17 H22 N6 O
InChI: InChI=1S/C17H22N6O/c1-3-13-8-18-16-15(13)17(20-10-19-16)23-6-4-5-12(9-23)7-14-21-11(2)22-24-14/h8,10,12H,3-7,9H2,1-2H3,(H,18,19,20)/t12-/m1/s1
InChIKey: AUNHHPCCLQISEV-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)Cc4nc(no4)C
CACTVS 3.385CCc1c[nH]c2ncnc(N3CCC[CH](C3)Cc4onc(C)n4)c12
ACDLabs 12.01c1(ncnc2c1c(CC)cn2)N3CCCC(C3)Cc4nc(C)no4
CACTVS 3.385CCc1c[nH]c2ncnc(N3CCC[C@@H](C3)Cc4onc(C)n4)c12
OpenEye OEToolkits 2.0.7CCc1c[nH]c2c1c(ncn2)N3CCCC(C3)Cc4nc(no4)C
Name:5-ethyl-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]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).
  • 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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