BioLiP

PDB

BioLiP

PDB CCD ID:

C07

Number of entries in BioLiP:

Chemical formula:

C18 H18 N4 O2

InChI:

InChI=1S/C18H18N4O2/c1-10-6-7-11(23)8-14(10)22-17-15(16(19)20-9-21-17)12-4-2-3-5-13(12)18(22)24/h6-9,23H,2-5H2,1H3,(H2,19,20,21)

InChIKey:

ZQQZSFIPDUAFMC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C2C4=C(c1c(ncnc1N2c3cc(O)ccc3C)N)CCCC4
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1N2c3c(c(ncn3)N)C4=C(C2=O)CCCC4)O
CACTVS 3.370	Cc1ccc(O)cc1N2C(=O)C3=C(CCCC3)c4c(N)ncnc24

Name:

1-amino-5-(5-hydroxy-2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6(5H)-one

ChEMBL:

CHEMBL2152704

ZINC:

ZINC000095572373

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).