BioLiP

PDB

BioLiP

PDB CCD ID:

Y68

Number of entries in BioLiP:

Chemical formula:

C22 H19 Cl F3 N5 O4

InChI:

InChI=1S/C22H19ClF3N5O4/c23-16-3-12(4-17(6-16)35-22(24,25)26)11-34-21(33)31-9-14-7-30(8-15(14)10-31)20(32)13-1-2-18-19(5-13)28-29-27-18/h1-6,14-15H,7-11H2,(H,27,28,29)

InChIKey:

SVROMCXBWOMGJP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C(=O)N3CC4CN(CC4C3)C(=O)OCc5cc(cc(c5)Cl)OC(F)(F)F)nn[nH]2
CACTVS 3.385	FC(F)(F)Oc1cc(Cl)cc(COC(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c4ccc5[nH]nnc5c4)c1
ACDLabs 12.01	FC(F)(F)Oc1cc(cc(Cl)c1)COC(=O)N1CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1
CACTVS 3.385	FC(F)(F)Oc1cc(Cl)cc(COC(=O)N2C[C@@H]3CN(C[C@@H]3C2)C(=O)c4ccc5[nH]nnc5c4)c1
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C(=O)N3C[C@@H]4CN(C[C@@H]4C3)C(=O)OCc5cc(cc(c5)Cl)OC(F)(F)F)nn[nH]2

Name:

[3-chloro-5-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-(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).