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BioLiP

PDB CCD ID: SUX
Number of entries in BioLiP: 1
Chemical formula: C21 H23 N5 O
InChI: InChI=1S/C21H23N5O/c1-3-8-14(9-4-1)18-15-10-5-2-6-11-16(15)22-20(17-12-7-13-27-17)19(18)21-23-25-26-24-21/h1,3-4,8-9,17H,2,5-7,10-13H2,(H,23,24,25,26)/t17-/m0/s1
InChIKey: SKRDIGRVKJJTFE-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2c3c(nc(c2c4[nH]nnn4)[C@@H]5CCCO5)CCCCC3
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2c3c(nc(c2c4[nH]nnn4)C5CCCO5)CCCCC3
CACTVS 3.385C1CCc2nc([CH]3CCCO3)c(c4[nH]nnn4)c(c2CC1)c5ccccc5
CACTVS 3.385C1CCc2nc([C@@H]3CCCO3)c(c4[nH]nnn4)c(c2CC1)c5ccccc5
ACDLabs 12.01C1CCCCc2c1nc(C1CCCO1)c(c1nnn[NH]1)c2c1ccccc1
Name:(3P)-2-[(2S)-oxolan-2-yl]-4-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)(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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