BioLiP

PDB

BioLiP

PDB CCD ID:

7YT

Number of entries in BioLiP:

Chemical formula:

C20 H21 N5 O2

InChI:

InChI=1S/C20H21N5O2/c1-13-10-18(26)24(2)23-19(13)14-5-7-16(8-6-14)22-20(27)25-11-15-4-3-9-21-17(15)12-25/h3-9,13H,10-12H2,1-2H3,(H,22,27)/t13-/m1/s1

InChIKey:

IJKUAZSSMFHECB-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H]1CC(=O)N(C)N=C1c2ccc(NC(=O)N3Cc4cccnc4C3)cc2
OpenEye OEToolkits 2.0.7	C[C@@H]1CC(=O)N(N=C1c2ccc(cc2)NC(=O)N3Cc4cccnc4C3)C
OpenEye OEToolkits 2.0.7	CC1CC(=O)N(N=C1c2ccc(cc2)NC(=O)N3Cc4cccnc4C3)C
CACTVS 3.385	C[CH]1CC(=O)N(C)N=C1c2ccc(NC(=O)N3Cc4cccnc4C3)cc2

Name:

N-[4-[(4R)-1,4-dimethyl-6-oxidanylidene-4,5-dihydropyridazin-3-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide;
N-[4-[(4R)-1,4-Dimethyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide

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).