BioLiP

PDB

BioLiP

PDB CCD ID:

0SX

Number of entries in BioLiP:

Chemical formula:

C14 H12 Cl N3 O2

InChI:

InChI=1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)/t9-/m0/s1

InChIKey:

JJWLXRKVUJDJKG-VIFPVBQESA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc4cc3c(oc1c3N=C(NC1=O)C2NCCC2)cc4
OpenEye OEToolkits 1.7.6	c1cc2c(cc1Cl)c3c(o2)C(=O)NC(=N3)[C@@H]4CCCN4
CACTVS 3.370	Clc1ccc2oc3C(=O)NC(=Nc3c2c1)[CH]4CCCN4
CACTVS 3.370	Clc1ccc2oc3C(=O)NC(=Nc3c2c1)[C@@H]4CCCN4
OpenEye OEToolkits 1.7.6	c1cc2c(cc1Cl)c3c(o2)C(=O)NC(=N3)C4CCCN4

Name:

8-chloro-2-[(2S)-pyrrolidin-2-yl][1]benzofuro[3,2-d]pyrimidin-4(3H)-one

ChEMBL:

CHEMBL2030402

DrugBank:

DB12357

ZINC:

ZINC000084668615

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).