BioLiP

PDB

BioLiP

PDB CCD ID:

Y9S

Number of entries in BioLiP:

Chemical formula:

C21 H21 F3 N4 O6 S

InChI:

InChI=1S/C21H21F3N4O6S/c22-21(23,24)34-17-4-1-13(2-5-17)12-33-20(30)28-10-15-8-27(9-16(15)11-28)19(29)14-3-6-18(26-7-14)35(25,31)32/h1-7,15-16H,8-12H2,(H2,25,31,32)

InChIKey:

NKXQRZNJQNMELC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1COC(=O)N2CC3CN(CC3C2)C(=O)c4ccc(nc4)S(=O)(=O)N)OC(F)(F)F
ACDLabs 12.01	NS(=O)(=O)c1ccc(cn1)C(=O)N1CC2CN(CC2C1)C(=O)OCc1ccc(OC(F)(F)F)cc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1COC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc(nc4)S(=O)(=O)N)OC(F)(F)F
CACTVS 3.385	N[S](=O)(=O)c1ccc(cn1)C(=O)N2C[C@H]3CN(C[C@@H]3C2)C(=O)OCc4ccc(OC(F)(F)F)cc4
CACTVS 3.385	N[S](=O)(=O)c1ccc(cn1)C(=O)N2C[CH]3CN(C[CH]3C2)C(=O)OCc4ccc(OC(F)(F)F)cc4

Name:

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