BioLiP

PDB

BioLiP

PDB CCD ID:

5TF

Number of entries in BioLiP:

Chemical formula:

C17 H19 N7

InChI:

InChI=1S/C17H19N7/c1-10(2)20-14-6-7-15-21-22-17(24(15)23-14)11(3)13-9-19-16-12(13)5-4-8-18-16/h4-11H,1-3H3,(H,18,19)(H,20,23)/t11-/m0/s1

InChIKey:

PUIUZHJXBDSQEZ-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(C)Nc1ccc2nnc(n2n1)C(C)c3c[nH]c4c3cccn4
ACDLabs 12.01	n1nc4ccc(nn4c1C(c3c2cccnc2nc3)C)NC(C)C
OpenEye OEToolkits 1.9.2	C[C@@H](c1c[nH]c2c1cccn2)c3nnc4n3nc(cc4)NC(C)C
CACTVS 3.385	CC(C)Nc1ccc2nnc([C@@H](C)c3c[nH]c4ncccc34)n2n1
CACTVS 3.385	CC(C)Nc1ccc2nnc([CH](C)c3c[nH]c4ncccc34)n2n1

Name:

(S)-3-(1-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-N-isopropyl-(1,2,4)triazolo(4,3-b)pyridazin-6-amine

ChEMBL:

CHEMBL2431816

ZINC:

ZINC000095920537

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).