BioLiP

PDB

BioLiP

PDB CCD ID:

4N0

Number of entries in BioLiP:

Chemical formula:

C16 H13 I N2 O2

InChI:

InChI=1S/C16H13IN2O2/c17-10-5-7-11(8-6-10)18-16(21)13-9-15(20)19-14-4-2-1-3-12(13)14/h1-8,13H,9H2,(H,18,21)(H,19,20)/t13-/m1/s1

InChIKey:

DDBKMCQLKKZOJH-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(CC(=O)N2)C(=O)Nc3ccc(cc3)I
CACTVS 3.385	Ic1ccc(NC(=O)[CH]2CC(=O)Nc3ccccc23)cc1
CACTVS 3.385	Ic1ccc(NC(=O)[C@@H]2CC(=O)Nc3ccccc23)cc1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)[C@@H](CC(=O)N2)C(=O)Nc3ccc(cc3)I

Name:

(4~{R})-~{N}-(4-iodophenyl)-2-oxidanylidene-3,4-dihydro-1~{H}-quinoline-4-carboxamide

ZINC:

ZINC000010642085

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).