BioLiP

PDB

BioLiP

PDB CCD ID:

227

Number of entries in BioLiP:

Chemical formula:

C24 H29 N5 O4 S

InChI:

InChI=1S/C24H29N5O4S/c1-27-9-11-29(12-10-27)34(30,31)23-6-4-5-17-7-8-28(15-19(17)23)24-18-13-21(32-2)22(33-3)14-20(18)25-16-26-24/h4-6,13-14,16H,7-12,15H2,1-3H3

InChIKey:

XOFGGFSZAJCEEW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CN1CCN(CC1)S(=O)(=O)c2cccc3c2C[N@](CC3)c4c5cc(c(cc5ncn4)OC)OC
ACDLabs 10.04	O=S(=O)(N1CCN(C)CC1)c2cccc5c2CN(c4ncnc3c4cc(OC)c(OC)c3)CC5
OpenEye OEToolkits 1.5.0	CN1CCN(CC1)S(=O)(=O)c2cccc3c2CN(CC3)c4c5cc(c(cc5ncn4)OC)OC
CACTVS 3.341	COc1cc2ncnc(N3CCc4cccc(c4C3)[S](=O)(=O)N5CCN(C)CC5)c2cc1OC

Name:

6,7-DIMETHOXY-4-{8-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]-3,4-DIHYDROISOQUINOLIN-2(1H)-YL}QUINAZOLINE

ZINC:

ZINC000035999062

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).