BioLiP

PDB

BioLiP

PDB CCD ID:

5XK

Number of entries in BioLiP:

Chemical formula:

C17 H19 Cl N2 O

InChI:

InChI=1S/C17H19ClN2O/c1-3-11(4-2)10-12-8-9-20-14-7-5-6-13(18)15(14)17(21)19-16(12)20/h5-9,11H,3-4,10H2,1-2H3,(H,19,21)

InChIKey:

JCTQQDJVUAOWPC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(CC)Cc1ccn2c1NC(=O)c3c(Cl)cccc23
OpenEye OEToolkits 2.0.4	CCC(CC)Cc1ccn-2c1NC(=O)c3c2cccc3Cl

Name:

6-chloranyl-3-(2-ethylbutyl)-4~{H}-pyrrolo[1,2-a]quinazolin-5-one

ZINC:

ZINC000584905240

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).