BioLiP

PDB

BioLiP

PDB CCD ID:

EO1

Number of entries in BioLiP:

Chemical formula:

C25 H23 N7 O2

InChI:

InChI=1S/C25H23N7O2/c1-12-21(13(2)34-31-12)17-10-18-16(11-20(17)33-5)22-24(28-18)26-14(3)27-25(22)29-23-15-8-6-7-9-19(15)32(4)30-23/h6-11H,1-5H3,(H2,26,27,28,29,30)

InChIKey:

MQUZTKXBCFOZRW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c(c(on1)C)c2cc3c(cc2OC)c4c([nH]3)nc(nc4Nc5c6ccccc6n(n5)C)C
CACTVS 3.385	COc1cc2c([nH]c3nc(C)nc(Nc4nn(C)c5ccccc45)c23)cc1c6c(C)onc6C
ACDLabs 12.01	c6(c(c1c(OC)cc5c(c1)nc2c5c(nc(n2)C)Nc4c3c(cccc3)n(C)n4)c(C)no6)C

Name:

7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine

ChEMBL:

CHEMBL4174669

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).