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BioLiP

PDB CCD ID: QN6
Number of entries in BioLiP: 1
Chemical formula: C21 H25 N5
InChI: InChI=1S/C21H25N5/c1-14(2)13-17-16-11-7-4-8-12-18(16)22-20(15-9-5-3-6-10-15)19(17)21-23-25-26-24-21/h3,5-6,9-10,14H,4,7-8,11-13H2,1-2H3,(H,23,24,25,26)
InChIKey: SNCJTVVWAYOASG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)Cc1c(c(nc2CCCCCc21)c1ccccc1)c1nnn[NH]1
CACTVS 3.385CC(C)Cc1c2CCCCCc2nc(c3ccccc3)c1c4[nH]nnn4
OpenEye OEToolkits 2.0.7CC(C)Cc1c2c(nc(c1c3[nH]nnn3)c4ccccc4)CCCCC2
Name:(3M)-4-(2-methylpropyl)-2-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[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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