BioLiP

PDB

BioLiP

PDB CCD ID:

UUX

Number of entries in BioLiP:

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:

Software	SMILES
ACDLabs 12.01	CC(C)(C)C1NC(Cc2ccccc2)=C(C)C(C1c1nnn[NH]1)c1ccccc1
CACTVS 3.385	CC1=C(Cc2ccccc2)N[CH]([CH]([CH]1c3ccccc3)c4[nH]nnn4)C(C)(C)C
OpenEye OEToolkits 2.0.7	CC1=C(NC(C(C1c2ccccc2)c3[nH]nnn3)C(C)(C)C)Cc4ccccc4
CACTVS 3.385	CC1=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, Lydia 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).