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BioLiP

PDB CCD ID: WX7
Number of entries in BioLiP: 1
Chemical formula: C13 H14 N6 O2
InChI: InChI=1S/C13H14N6O2/c20-13-18-17-12(21-13)8-2-1-5-19(6-8)11-9-3-4-14-10(9)15-7-16-11/h3-4,7-8H,1-2,5-6H2,(H,18,20)(H,14,15,16)/t8-/m1/s1
InChIKey: FSJZPCQWTVULBE-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N3CCCC(C3)C4=NNC(=O)O4
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)C4=NNC(=O)O4
CACTVS 3.385O=C1NN=C(O1)[CH]2CCCN(C2)c3ncnc4[nH]ccc34
ACDLabs 12.01C4N(c2c1c(ncc1)ncn2)CC(C3=NNC(O3)=O)CC4
CACTVS 3.385O=C1NN=C(O1)[C@@H]2CCCN(C2)c3ncnc4[nH]ccc34
Name:5-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one
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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