BioLiP

PDB

BioLiP

PDB CCD ID:

WN5

Number of entries in BioLiP:

Chemical formula:

C21 H23 N5 O2

InChI:

InChI=1S/C21H23N5O2/c1-3-7-14(8-4-1)18-16-9-5-2-6-10-17(16)22-21(28-15-11-12-27-13-15)19(18)20-23-25-26-24-20/h1,3-4,7-8,15H,2,5-6,9-13H2,(H,23,24,25,26)/t15-/m0/s1

InChIKey:

OCERDTDUZRCXRI-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2c3c(nc(c2c4[nH]nnn4)O[C@H]5CCOC5)CCCCC3
ACDLabs 12.01	n1c2CCCCCc2c(c2ccccc2)c(c1OC1CCOC1)c1nnn[NH]1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2c3c(nc(c2c4[nH]nnn4)OC5CCOC5)CCCCC3
CACTVS 3.385	C1CCc2nc(O[CH]3CCOC3)c(c4[nH]nnn4)c(c2CC1)c5ccccc5
CACTVS 3.385	C1CCc2nc(O[C@H]3CCOC3)c(c4[nH]nnn4)c(c2CC1)c5ccccc5

Name:

(3M)-2-{[(3S)-oxolan-3-yl]oxy}-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

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).