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Summary Geometry Related PDB entries

YDV

Summary

Name:	[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl][5-cyclopropyl-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methanone
Formula:	C24 H23 F3 N6 O3
Formal charge:	0
Formula weight:	500.473 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl][5-cyclopropyl-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methanone
OpenEye OEToolkits	2.0.7	[(3~{a}~{S},6~{a}~{S})-5-[5-cyclopropyl-6-[2,2,2-tris(fluoranyl)ethoxy]pyridin-3-yl]carbonyl-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(1~{H}-benzotriazol-5-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)COc1ncc(cc1C1CC1)C(=O)N1CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1
InChI	InChI	1.06	InChI=1S/C24H23F3N6O3/c25-24(26,27)12-36-21-18(13-1-2-13)5-15(7-28-21)23(35)33-10-16-8-32(9-17(16)11-33)22(34)14-3-4-19-20(6-14)30-31-29-19/h3-7,13,16-17H,1-2,8-12H2,(H,29,30,31)
InChIKey	InChI	1.06	KZYHBUWLAUZDFH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)COc1ncc(cc1C2CC2)C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc6[nH]nnc6c5
SMILES	CACTVS	3.385	FC(F)(F)COc1ncc(cc1C2CC2)C(=O)N3C[CH]4CN(C[CH]4C3)C(=O)c5ccc6[nH]nnc6c5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)N3C[C@H]4CN(C[C@@H]4C3)C(=O)c5cc(c(nc5)OCC(F)(F)F)C6CC6)nn[nH]2
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)N3CC4CN(CC4C3)C(=O)c5cc(c(nc5)OCC(F)(F)F)C6CC6)nn[nH]2

250835

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