BioLiP

PDB

BioLiP

PDB CCD ID:

JHO

Number of entries in BioLiP:

Chemical formula:

C18 H20 N6 O

InChI:

InChI=1S/C18H20N6O/c1-2-17-21-22-18-8-7-16(23-24(17)18)20-13(11-25)9-12-10-19-15-6-4-3-5-14(12)15/h3-8,10,13,19,25H,2,9,11H2,1H3,(H,20,23)/t13-/m0/s1

InChIKey:

CKLIDLDTHWLCIM-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1nnc2ccc(N[CH](CO)Cc3c[nH]c4ccccc34)nn12
OpenEye OEToolkits 2.0.7	CCc1nnc2n1nc(cc2)NC(Cc3c[nH]c4c3cccc4)CO
CACTVS 3.385	CCc1nnc2ccc(N[C@H](CO)Cc3c[nH]c4ccccc34)nn12
OpenEye OEToolkits 2.0.7	CCc1nnc2n1nc(cc2)N[C@@H](Cc3c[nH]c4c3cccc4)CO

Name:

(2S)-2-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-3-(1H-indol-3-yl)propan-1-ol

ZINC:

ZINC000078666733

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).