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BioLiP

PDB CCD ID: VS5
Number of entries in BioLiP: 1
Chemical formula: C20 H21 F N6 O
InChI: InChI=1S/C20H21FN6O/c21-14-6-4-13(5-7-14)17-15-12-28-11-8-16(15)22-20(27-9-2-1-3-10-27)18(17)19-23-25-26-24-19/h4-7H,1-3,8-12H2,(H,23,24,25,26)
InChIKey: MRWSWOQTGWABSN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1ccc(cc1)c1c2COCCc2nc(c1c1nnn[NH]1)N1CCCCC1
CACTVS 3.385Fc1ccc(cc1)c2c3COCCc3nc(N4CCCCC4)c2c5[nH]nnn5
OpenEye OEToolkits 2.0.7c1cc(ccc1c2c3c(nc(c2c4[nH]nnn4)N5CCCCC5)CCOC3)F
Name:(3M)-4-(4-fluorophenyl)-2-(piperidin-1-yl)-3-(1H-tetrazol-5-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine
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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