BioLiP

PDB

BioLiP

PDB CCD ID:

XGW

Number of entries in BioLiP:

Chemical formula:

C22 H24 F3 N5 O4

InChI:

InChI=1S/C22H24F3N5O4/c23-22(24,25)34-17-4-1-13(2-5-17)12-33-21(32)30-10-15-8-29(9-16(15)11-30)20(31)14-3-6-18-19(7-14)27-28-26-18/h1-2,4-5,14-16H,3,6-12H2,(H,26,27,28)

InChIKey:

LSUVFNHPOQJAGY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1COC(=O)N2CC3CN(CC3C2)C(=O)C4CCc5c(nn[nH]5)C4)OC(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(ccc1COC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)[C@@H]4CCc5c(nn[nH]5)C4)OC(F)(F)F
ACDLabs 12.01	FC(F)(F)Oc1ccc(cc1)COC(=O)N1CC2CN(CC2C1)C(=O)C1CCc2[NH]nnc2C1
CACTVS 3.385	FC(F)(F)Oc1ccc(COC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)[C@@H]4CCc5[nH]nnc5C4)cc1
CACTVS 3.385	FC(F)(F)Oc1ccc(COC(=O)N2C[CH]3CN(C[CH]3C2)C(=O)[CH]4CCc5[nH]nnc5C4)cc1

Name:

[4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-[(5S)-4,5,6,7-tetrahydro-1H-benzotriazole-5-carbonyl]hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate

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).