BioLiP

PDB

BioLiP

PDB CCD ID:

4PY

Number of entries in BioLiP:

Chemical formula:

C22 H20 N6 O

InChI:

InChI=1S/C22H20N6O/c23-17(5-14-9-25-20-4-2-1-3-19(14)20)13-29-18-6-15(8-24-11-18)21-7-16-10-27-28-22(16)12-26-21/h1,3-4,6-11,17H,2,5,12-13,23H2/t17-/m0/s1

InChIKey:

CCIACUJJBPSOHE-KRWDZBQOSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[CH](COc1cncc(c1)C2=NCC3=NN=CC3=C2)CC4=C5C=CCC=C5N=C4
ACDLabs 10.04	N2=C(C=C1C=NN=C1C2)c5cc(OCC(N)CC3=C4C=CCC=C4N=C3)cnc5
CACTVS 3.341	N[C@H](COc1cncc(c1)C2=NCC3=NN=CC3=C2)CC4=C5C=CCC=C5N=C4
OpenEye OEToolkits 1.5.0	c1c(cncc1OCC(CC2=C3C=CCC=C3N=C2)N)C4=NCC5=NN=CC5=C4
OpenEye OEToolkits 1.5.0	c1c(cncc1OC[C@H](CC2=C3C=CCC=C3N=C2)N)C4=NCC5=NN=CC5=C4

Name:

(2S)-1-(6H-INDOL-3-YL)-3-{[5-(7H-PYRAZOLO[3,4-C]PYRIDIN-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE

DrugBank:

DB07124

ZINC:

ZINC000038612245

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).