BioLiP

PDB

BioLiP

PDB CCD ID:

E9Y

Number of entries in BioLiP:

Chemical formula:

C17 H18 N4 O2

InChI:

InChI=1S/C17H18N4O2/c1-10-15-16(18-11(2)19-17(15)23-20-10)21-8-4-5-12-9-13(22-3)6-7-14(12)21/h6-7,9H,4-5,8H2,1-3H3

InChIKey:

CCPOZSSQYAHSEH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1cc4c(cc1OC)CCCN4c2c3c(nc(C)n2)onc3C
OpenEye OEToolkits 2.0.6	Cc1c2c(nc(nc2on1)C)N3CCCc4c3ccc(c4)OC
CACTVS 3.385	COc1ccc2N(CCCc2c1)c3nc(C)nc4onc(C)c34

Name:

1-(3,6-dimethyl[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-6-methoxy-1,2,3,4-tetrahydroquinoline

ChEMBL:

CHEMBL4095734

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).