BioLiP

PDB

BioLiP

PDB CCD ID:

5XL

Number of entries in BioLiP:

Chemical formula:

C14 H14 Cl N3 O

InChI:

InChI=1S/C14H14ClN3O/c1-17(2)8-9-6-7-18-11-5-3-4-10(15)12(11)14(19)16-13(9)18/h3-7H,8H2,1-2H3,(H,16,19)

InChIKey:

FSTYDISPXAAJMK-UHFFFAOYSA-N

SMILES:

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

Name:

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

ZINC:

ZINC000584905199

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).