BioLiP

PDB

BioLiP

PDB CCD ID:

ZIB

Number of entries in BioLiP:

Chemical formula:

C22 H20 F3 N5 O4

InChI:

InChI=1S/C22H20F3N5O4/c23-22(24,25)34-17-4-2-16(3-5-17)33-12-20(31)29-8-14-10-30(11-15(14)9-29)21(32)13-1-6-18-19(7-13)27-28-26-18/h1-7,14-15H,8-12H2,(H,26,27,28)/t14-,15-/m1/s1

InChIKey:

HVULMZFELFVBMC-HUUCEWRRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1OCC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5c(c4)nn[nH]5)OC(F)(F)F
CACTVS 3.385	FC(F)(F)Oc1ccc(OCC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5[nH]nnc5c4)cc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1OCC(=O)N2CC3CN(CC3C2)C(=O)c4ccc5c(c4)nn[nH]5)OC(F)(F)F
CACTVS 3.385	FC(F)(F)Oc1ccc(OCC(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c4ccc5[nH]nnc5c4)cc1
ACDLabs 12.01	FC(F)(F)Oc1ccc(cc1)OCC(=O)N1CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1

Name:

1-[(3aS,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-[4-(trifluoromethoxy)phenoxy]ethan-1-one

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).