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Summary Geometry Related PDB entries

Y68

Summary

Name:	[3-chloro-5-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
Formula:	C22 H19 Cl F3 N5 O4
Formal charge:	0
Formula weight:	509.866 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[3-chloro-5-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
OpenEye OEToolkits	2.0.7	[3-chloranyl-5-(trifluoromethyloxy)phenyl]methyl (3~{a}~{S},6~{a}~{R})-2-(1~{H}-benzotriazol-5-ylcarbonyl)-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)Oc1cc(cc(Cl)c1)COC(=O)N1CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1
InChI	InChI	1.06	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	InChI	1.06	SVROMCXBWOMGJP-UHFFFAOYSA-N
SMILES_CANONICAL	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
SMILES	CACTVS	3.385	FC(F)(F)Oc1cc(Cl)cc(COC(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c4ccc5[nH]nnc5c4)c1
SMILES_CANONICAL	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
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)N3CC4CN(CC4C3)C(=O)OCc5cc(cc(c5)Cl)OC(F)(F)F)nn[nH]2

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