English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

XSK

Summary

Name:	1-[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-[4-(trifluoromethoxy)phenoxy]ethan-1-one
Formula:	C22 H20 F3 N5 O4
Formal charge:	0
Formula weight:	475.421 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-[4-(trifluoromethoxy)phenoxy]ethan-1-one
OpenEye OEToolkits	2.0.7	1-[(3~{a}~{R},6~{a}~{R})-5-(1~{H}-benzotriazol-5-ylcarbonyl)-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(trifluoromethyloxy)phenoxy]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)Oc1ccc(cc1)OCC(=O)N1CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1
InChI	InChI	1.06	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)
InChIKey	InChI	1.06	HVULMZFELFVBMC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)Oc1ccc(OCC(=O)N2C[C@H]3CN(C[C@@H]3C2)C(=O)c4ccc5[nH]nnc5c4)cc1
SMILES	CACTVS	3.385	FC(F)(F)Oc1ccc(OCC(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c4ccc5[nH]nnc5c4)cc1
SMILES_CANONICAL	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
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1OCC(=O)N2CC3CN(CC3C2)C(=O)c4ccc5c(c4)nn[nH]5)OC(F)(F)F

251174

PDB entries from 2026-03-25

PDB statistics

PDBj update info

Contact PDBj

numon