BioLiP

PDB

BioLiP

PDB CCD ID:

A1H4Y

Number of entries in BioLiP:

Chemical formula:

C28 H37 N5 O

InChI:

InChI=1S/C28H37N5O/c1-3-4-6-11-20-14-15-23-22(18-20)24(21-12-7-5-8-13-21)25(27-30-32-33-31-27)26(29-23)28(19-34-2)16-9-10-17-28/h5,7-8,12-13,20H,3-4,6,9-11,14-19H2,1-2H3,(H,30,31,32,33)/t20-/m0/s1

InChIKey:

OGYHUAQNUJEKHA-FQEVSTJZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCC1CCc2c(c(c(c(n2)C3(CCCC3)COC)c4[nH]nnn4)c5ccccc5)C1
CACTVS 3.385	CCCCC[CH]1CCc2nc(c(c3[nH]nnn3)c(c2C1)c4ccccc4)C5(CCCC5)COC
CACTVS 3.385	CCCCC[C@H]1CCc2nc(c(c3[nH]nnn3)c(c2C1)c4ccccc4)C5(CCCC5)COC
OpenEye OEToolkits 2.0.7	CCCCC[C@H]1CCc2c(c(c(c(n2)C3(CCCC3)COC)c4[nH]nnn4)c5ccccc5)C1

Name:

(6~{S})-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline

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).