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Summary Geometry Related PDB entries

XU6

Summary

Name:	(3-chloro-5-cyanophenyl)methyl (3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
Formula:	C22 H19 Cl N6 O3
Formal charge:	0
Formula weight:	450.878 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3-chloro-5-cyanophenyl)methyl (3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
OpenEye OEToolkits	2.0.7	(3-chloranyl-5-cyano-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	N#Cc1cc(cc(Cl)c1)COC(=O)N1CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1
InChI	InChI	1.06	InChI=1S/C22H19ClN6O3/c23-18-4-13(7-24)3-14(5-18)12-32-22(31)29-10-16-8-28(9-17(16)11-29)21(30)15-1-2-19-20(6-15)26-27-25-19/h1-6,16-17H,8-12H2,(H,25,26,27)
InChIKey	InChI	1.06	MCZNHPZKSGSPDW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cc(COC(=O)N2C[C@@H]3CN(C[C@@H]3C2)C(=O)c4ccc5[nH]nnc5c4)cc(c1)C#N
SMILES	CACTVS	3.385	Clc1cc(COC(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c4ccc5[nH]nnc5c4)cc(c1)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)N3C[C@@H]4CN(C[C@@H]4C3)C(=O)OCc5cc(cc(c5)Cl)C#N)nn[nH]2
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)N3CC4CN(CC4C3)C(=O)OCc5cc(cc(c5)Cl)C#N)nn[nH]2

246704

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