BioLiP

PDB

BioLiP

PDB CCD ID:

A1CKP

Number of entries in BioLiP:

Chemical formula:

C23 H24 N8 O

InChI:

InChI=1S/C23H24N8O/c1-15(2)27-20-10-21(23-4-3-18-9-16(11-24)12-26-31(18)23)25-13-19(20)22-14-30(29-28-22)17-5-7-32-8-6-17/h3-4,9-10,12-15,17H,5-8H2,1-2H3,(H,25,27)

InChIKey:

RHQVHRVEDCPJPR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(C)Nc1cc(ncc1c2cn(nn2)C3CCOCC3)c4ccc5n4ncc(c5)C#N
CACTVS 3.385	CC(C)Nc1cc(ncc1c2cn(nn2)C3CCOCC3)c4ccc5cc(cnn45)C#N
ACDLabs 14.52	CC(C)Nc1cc(ncc1c1nnn(c1)C1CCOCC1)c1ccc2cc(C#N)cnn21

Name:

(7P,8S)-7-{(5M)-5-[1-(oxan-4-yl)-1H-1,2,3-triazol-4-yl]-4-[(propan-2-yl)amino]pyridin-2-yl}pyrrolo[1,2-b]pyridazine-3-carbonitrile

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).