BioLiP

PDB

BioLiP

PDB CCD ID:

4YM

Number of entries in BioLiP:

Chemical formula:

C21 H22 N6 O3

InChI:

InChI=1S/C21H22N6O3/c1-2-29-21(28)16-11-24-20-17(19(16)27-6-7-30-15(10-23)12-27)18(25-26-20)14-5-3-4-13(8-14)9-22/h3-5,8,11,15H,2,6-7,10,12,23H2,1H3,(H,24,25,26)/t15-/m1/s1

InChIKey:

XEAFNJRJCDEJPR-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOC(=O)c1cnc2[nH]nc(c3cccc(c3)C#N)c2c1N4CCO[CH](CN)C4
OpenEye OEToolkits 2.0.7	CCOC(=O)c1cnc2c(c1N3CCOC(C3)CN)c(n[nH]2)c4cccc(c4)C#N
CACTVS 3.385	CCOC(=O)c1cnc2[nH]nc(c3cccc(c3)C#N)c2c1N4CCO[C@H](CN)C4
OpenEye OEToolkits 2.0.7	CCOC(=O)c1cnc2c(c1N3CCO[C@@H](C3)CN)c(n[nH]2)c4cccc(c4)C#N

Name:

ethyl 4-[(2R)-2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

ZINC:

ZINC000082155048

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).