BioLiP

PDB

BioLiP

PDB CCD ID:

YDV

Number of entries in BioLiP:

Chemical formula:

C24 H23 F3 N6 O3

InChI:

InChI=1S/C24H23F3N6O3/c25-24(26,27)12-36-21-18(13-1-2-13)5-15(7-28-21)23(35)33-10-16-8-32(9-17(16)11-33)22(34)14-3-4-19-20(6-14)30-31-29-19/h3-7,13,16-17H,1-2,8-12H2,(H,29,30,31)

InChIKey:

KZYHBUWLAUZDFH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C(=O)N3CC4CN(CC4C3)C(=O)c5cc(c(nc5)OCC(F)(F)F)C6CC6)nn[nH]2
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C(=O)N3C[C@H]4CN(C[C@@H]4C3)C(=O)c5cc(c(nc5)OCC(F)(F)F)C6CC6)nn[nH]2
CACTVS 3.385	FC(F)(F)COc1ncc(cc1C2CC2)C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc6[nH]nnc6c5
CACTVS 3.385	FC(F)(F)COc1ncc(cc1C2CC2)C(=O)N3C[CH]4CN(C[CH]4C3)C(=O)c5ccc6[nH]nnc6c5
ACDLabs 12.01	FC(F)(F)COc1ncc(cc1C1CC1)C(=O)N1CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1

Name:

[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl][5-cyclopropyl-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methanone

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).