BioLiP

PDB

BioLiP

PDB CCD ID:

ZI3

Number of entries in BioLiP:

Chemical formula:

C22 H23 Cl N2 O3

InChI:

InChI=1S/C22H23ClN2O3/c1-2-20(26)25-12-4-6-17-18(5-3-7-19(17)25)21(27)24-22(13-28-14-22)15-8-10-16(23)11-9-15/h3,5,7-11H,2,4,6,12-14H2,1H3,(H,24,27)

InChIKey:

KBBNTEQRMWVNFG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)N1CCCc2c1cccc2C(=O)NC3(COC3)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCCc2c1cccc2C(=O)NC3(COC3)c4ccc(cc4)Cl
ACDLabs 12.01	O=C(NC1(COC1)c1ccc(Cl)cc1)c1cccc2N(CCCc21)C(=O)CC

Name:

N-[3-(4-chlorophenyl)oxetan-3-yl]-1-propanoyl-1,2,3,4-tetrahydroquinoline-5-carboxamide

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).