BioLiP

PDB

BioLiP

PDB CCD ID:

ZY6

Number of entries in BioLiP:

Chemical formula:

C17 H19 N5 O

InChI:

InChI=1S/C17H19N5O/c18-8-13-11-22(6-7-23-13)16-14(12-4-2-1-3-5-12)9-19-17-15(16)10-20-21-17/h1-5,9-10,13H,6-8,11,18H2,(H,19,20,21)/t13-/m0/s1

InChIKey:

YBRZCAKSBYWZTC-ZDUSSCGKSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	n2cc1c(c(cnc1n2)c3ccccc3)N4CC(OCC4)CN
OpenEye OEToolkits 1.6.1	c1ccc(cc1)c2cnc3c(c2N4CCO[C@H](C4)CN)cn[nH]3
CACTVS 3.352	NC[C@H]1CN(CCO1)c2c3cn[nH]c3ncc2c4ccccc4
CACTVS 3.352	NC[CH]1CN(CCO1)c2c3cn[nH]c3ncc2c4ccccc4
OpenEye OEToolkits 1.6.1	c1ccc(cc1)c2cnc3c(c2N4CCOC(C4)CN)cn[nH]3

Name:

1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine

ChEMBL:

CHEMBL562314

DrugBank:

DB08774

ZINC:

ZINC000039001862

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).