BioLiP

PDB

BioLiP

PDB CCD ID:

A1CKQ

Number of entries in BioLiP:

Chemical formula:

C26 H28 N8 O S

InChI:

InChI=1S/C26H28N8OS/c1-15(2)30-22-11-23(24-9-8-20-10-17(12-27)13-29-34(20)24)28-14-21(22)26-33-32-25(36-26)18-4-6-19(7-5-18)31-16(3)35/h8-11,13-15,18-19H,4-7H2,1-3H3,(H,28,30)(H,31,35)/t18-,19-

InChIKey:

SINWNQNTNAGUJM-WGSAOQKQSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CC(C)Nc1cc(ncc1c1nnc(s1)C1CCC(NC(C)=O)CC1)c1ccc2cc(C#N)cnn21
CACTVS 3.385	CC(C)Nc1cc(ncc1c2sc(nn2)[C@@H]3CC[C@H](CC3)NC(C)=O)c4ccc5cc(cnn45)C#N
OpenEye OEToolkits 3.1.0.0	CC(C)Nc1cc(ncc1c2nnc(s2)C3CCC(CC3)NC(=O)C)c4ccc5n4ncc(c5)C#N
CACTVS 3.385	CC(C)Nc1cc(ncc1c2sc(nn2)[CH]3CC[CH](CC3)NC(C)=O)c4ccc5cc(cnn45)C#N

Name:

N-[(1R,4r)-4-(5-{(6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-[(propan-2-yl)amino]pyridin-3-yl}-1,3,4-thiadiazol-2-yl)cyclohexyl]acetamide

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).