BioLiP

PDB

BioLiP

PDB CCD ID:

RI4

Number of entries in BioLiP:

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-/m1/s1

InChIKey:

SKRDIGRVKJJTFE-QGZVFWFLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C1CCc2nc([C@H]3CCCO3)c(c4[nH]nnn4)c(c2CC1)c5ccccc5
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2c3c(nc(c2c4[nH]nnn4)C5CCCO5)CCCCC3
CACTVS 3.385	C1CCc2nc([CH]3CCCO3)c(c4[nH]nnn4)c(c2CC1)c5ccccc5
ACDLabs 12.01	C1CCCCc2c1nc(C1CCCO1)c(c1nnn[NH]1)c2c1ccccc1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2c3c(nc(c2c4[nH]nnn4)[C@H]5CCCO5)CCCCC3

Name:

(3P)-2-[(2R)-oxolan-2-yl]-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).