BioLiP

PDB

BioLiP

PDB CCD ID:

Q99

Number of entries in BioLiP:

Chemical formula:

C21 H18 Cl N3 O5

InChI:

InChI=1S/C21H18ClN3O5/c22-12-7-13(9-14(8-12)30-20-11-19(27)25-20)29-6-5-23-21(28)16-10-18(26)24-17-4-2-1-3-15(16)17/h1-4,7-10,20H,5-6,11H2,(H,23,28)(H,24,26)(H,25,27)/t20-/m0/s1

InChIKey:

SNQHLYWSRJDLGK-FQEVSTJZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(=CC(=O)N2)C(=O)NCCOc3cc(cc(c3)Cl)OC4CC(=O)N4
CACTVS 3.385	Clc1cc(OCCNC(=O)C2=CC(=O)Nc3ccccc23)cc(O[C@H]4CC(=O)N4)c1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(=CC(=O)N2)C(=O)NCCOc3cc(cc(c3)Cl)O[C@H]4CC(=O)N4
CACTVS 3.385	Clc1cc(OCCNC(=O)C2=CC(=O)Nc3ccccc23)cc(O[CH]4CC(=O)N4)c1
ACDLabs 12.01	O=C1Nc2ccccc2C(=C1)C(=O)NCCOc1cc(Cl)cc(OC2CC(=O)N2)c1

Name:

N-[2-(3-chloro-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-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).