BioLiP

PDB

BioLiP

PDB CCD ID:

PFJ

Number of entries in BioLiP:

Chemical formula:

C22 H21 N5 O3

InChI:

InChI=1S/C22H21N5O3/c1-28-19-9-15-18(10-20(19)29-2)24-13-25-22(15)27-8-7-14(12-27)30-21-11-23-16-5-3-4-6-17(16)26-21/h3-6,9-11,13-14H,7-8,12H2,1-2H3/t14-/m1/s1

InChIKey:

UBIIFKJMNRPNMT-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COc1cc2c(cc1OC)ncnc2N3CCC(C3)Oc4cnc5ccccc5n4
OpenEye OEToolkits 1.5.0	COc1cc2c(cc1OC)ncnc2N3CC[C@H](C3)Oc4cnc5ccccc5n4
ACDLabs 10.04	n1cnc(c2cc(OC)c(OC)cc12)N5CCC(Oc3nc4c(nc3)cccc4)C5
CACTVS 3.341	COc1cc2ncnc(N3CC[CH](C3)Oc4cnc5ccccc5n4)c2cc1OC
CACTVS 3.341	COc1cc2ncnc(N3CC[C@H](C3)Oc4cnc5ccccc5n4)c2cc1OC

Name:

6,7-DIMETHOXY-4-[(3R)-3-(QUINOXALIN-2-YLOXY)PYRROLIDIN-1-YL]QUINAZOLINE

ChEMBL:

CHEMBL219445

DrugBank:

DB08391

ZINC:

ZINC000014956507

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).