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BioLiP

PDB CCD ID: QT0
Number of entries in BioLiP: 1
Chemical formula: C17 H15 F N6 O2
InChI: InChI=1S/C17H15FN6O2/c18-10-3-4-11-12(6-10)21-14-13(11)15(20-8-19-14)24-5-1-2-9(7-24)16-22-23-17(25)26-16/h3-4,6,8-9H,1-2,5,7H2,(H,23,25)(H,19,20,21)/t9-/m1/s1
InChIKey: HVWUCQLKBDJYJU-SECBINFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCCC(C4)C5=NNC(=O)O5
CACTVS 3.385Fc1ccc2c([nH]c3ncnc(N4CCC[CH](C4)C5=NNC(=O)O5)c23)c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC[C@H](C4)C5=NNC(=O)O5
CACTVS 3.385Fc1ccc2c([nH]c3ncnc(N4CCC[C@H](C4)C5=NNC(=O)O5)c23)c1
ACDLabs 12.01O=C1NN=C(O1)C1CN(CCC1)c1ncnc2[NH]c3cc(F)ccc3c21
Name:5-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-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)(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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