BioLiP

PDB

BioLiP

PDB CCD ID:

MQU

Number of entries in BioLiP:

Chemical formula:

C15 H19 N5 O2

InChI:

InChI=1S/C15H19N5O2/c1-21-7-9(8-22-2)20-6-5-10-12(20)4-3-11-13(10)14(16)19-15(17)18-11/h3-6,9H,7-8H2,1-2H3,(H4,16,17,18,19)

InChIKey:

MQTGHZCEDQNMOZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COCC(COC)n1ccc2c1ccc3c2c(nc(n3)N)N
CACTVS 3.341	COCC(COC)n1ccc2c1ccc3nc(N)nc(N)c23
ACDLabs 10.04	n3c2ccc1c(ccn1C(COC)COC)c2c(nc3N)N

Name:

7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] QUINAZOLINE-1,3-DIAMINE

DrugBank:

DB08203

ZINC:

ZINC000002047733

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).