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Summary

Name:	(2E)-1-[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
Formula:	C23 H20 F3 N5 O3
Formal charge:	0
Formula weight:	471.432 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E)-1-[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
OpenEye OEToolkits	2.0.7	(~{E})-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]-3-[4-(trifluoromethyloxy)phenyl]prop-2-en-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)Oc1ccc(cc1)/C=C/C(=O)N1CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1
InChI	InChI	1.06	InChI=1S/C23H20F3N5O3/c24-23(25,26)34-18-5-1-14(2-6-18)3-8-21(32)30-10-16-12-31(13-17(16)11-30)22(33)15-4-7-19-20(9-15)28-29-27-19/h1-9,16-17H,10-13H2,(H,27,28,29)
InChIKey	InChI	1.06	UTYYEESWVZZXSP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)Oc1ccc(/C=C/C(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5[nH]nnc5c4)cc1
SMILES	CACTVS	3.385	FC(F)(F)Oc1ccc(C=CC(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c4ccc5[nH]nnc5c4)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1/C=C/C(=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(ccc1C=CC(=O)N2CC3CN(CC3C2)C(=O)c4ccc5c(c4)nn[nH]5)OC(F)(F)F

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