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BioLiP

PDB CCD ID: UUX
Number of entries in BioLiP: 2
Chemical formula: C24 H29 N5
InChI: InChI=1S/C24H29N5/c1-16-19(15-17-11-7-5-8-12-17)25-22(24(2,3)4)21(23-26-28-29-27-23)20(16)18-13-9-6-10-14-18/h5-14,20-22,25H,15H2,1-4H3,(H,26,27,28,29)/t20-,21+,22-/m1/s1
InChIKey: DVXCHZGZZPDKCD-BHIFYINESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)(C)C1NC(Cc2ccccc2)=C(C)C(C1c1nnn[NH]1)c1ccccc1
CACTVS 3.385CC1=C(Cc2ccccc2)N[CH]([CH]([CH]1c3ccccc3)c4[nH]nnn4)C(C)(C)C
OpenEye OEToolkits 2.0.7CC1=C(NC(C(C1c2ccccc2)c3[nH]nnn3)C(C)(C)C)Cc4ccccc4
CACTVS 3.385CC1=C(Cc2ccccc2)N[C@H]([C@H]([C@H]1c3ccccc3)c4[nH]nnn4)C(C)(C)C
Name:(2R,3S,4S)-6-benzyl-2-tert-butyl-5-methyl-4-phenyl-3-(1H-tetrazol-5-yl)-1,2,3,4-tetrahydropyridine
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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