BioLiP

PDB

BioLiP

PDB CCD ID:

A1JGK

Number of entries in BioLiP:

Chemical formula:

C20 H17 F N2 O2 S

InChI:

InChI=1S/C20H17FN2O2S/c21-13-5-6-15-16(10-19(24)23-17(15)9-13)20(25)22-8-7-12-11-26-18-4-2-1-3-14(12)18/h1-6,9,11,16H,7-8,10H2,(H,22,25)(H,23,24)/t16-/m1/s1

InChIKey:

LVJKCNKRPTXXRR-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(cs2)CCNC(=O)C3CC(=O)Nc4c3ccc(c4)F
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(cs2)CCNC(=O)[C@@H]3CC(=O)Nc4c3ccc(c4)F
CACTVS 3.385	Fc1ccc2[CH](CC(=O)Nc2c1)C(=O)NCCc3csc4ccccc34
CACTVS 3.385	Fc1ccc2[C@@H](CC(=O)Nc2c1)C(=O)NCCc3csc4ccccc34

Name:

(4~{R})-~{N}-[2-(1-benzothiophen-3-yl)ethyl]-7-fluoranyl-2-oxidanylidene-3,4-dihydro-1~{H}-quinoline-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).