BioLiP

PDB

BioLiP

PDB CCD ID:

9OF

Number of entries in BioLiP:

Chemical formula:

C15 H17 N3 O

InChI:

InChI=1S/C15H17N3O/c1-15(2)7-9-6-10(19-3)4-5-11(9)13-12(15)14(16)18-8-17-13/h4-6,8H,7H2,1-3H3,(H2,16,17,18)

InChIKey:

JWHJIHHTDSIYQK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1(Cc2cc(ccc2-c3c1c(ncn3)N)OC)C
ACDLabs 12.01	c23c(c1ccc(cc1CC2(C)C)OC)ncnc3N
CACTVS 3.385	COc1ccc2c(CC(C)(C)c3c(N)ncnc23)c1

Name:

8-methoxy-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4-amine

ChEMBL:

CHEMBL4741586

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).