BioLiP

PDB

BioLiP

PDB CCD ID:

8FV

Number of entries in BioLiP:

Chemical formula:

C26 H21 N5 O2

InChI:

InChI=1S/C26H21N5O2/c1-13-23(14(2)33-31-13)19-11-21-18(12-22(19)32-4)24-25(28-15(3)29-26(24)30-21)17-9-10-27-20-8-6-5-7-16(17)20/h5-12H,1-4H3,(H,28,29,30)

InChIKey:

AEANZCXROGPSBY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(nc(nc4[nH]3)C)c5ccnc6c5cccc6
ACDLabs 12.01	Cc6c(c3c(OC)cc2c1c(nc(nc1nc2c3)C)c5ccnc4ccccc45)c(C)no6
CACTVS 3.385	COc1cc2c([nH]c3nc(C)nc(c4ccnc5ccccc45)c23)cc1c6c(C)onc6C

Name:

7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indole

ChEMBL:

CHEMBL4171228

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).