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Summary Geometry Related PDB entries

XV2

Summary

Name:	(3aR,8aS)-N-[(1H-1,2,3-triazol-5-yl)methyl]-6-{(2E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl}octahydropyrrolo[3,4-d]azepine-2(1H)-carboxamide
Formula:	C22 H25 F3 N6 O3
Formal charge:	0
Formula weight:	478.468 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3aR,8aS)-N-[(1H-1,2,3-triazol-5-yl)methyl]-6-{(2E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl}octahydropyrrolo[3,4-d]azepine-2(1H)-carboxamide
OpenEye OEToolkits	2.0.7	(3~{a}~{S},8~{a}~{R})-~{N}-(1~{H}-1,2,3-triazol-5-ylmethyl)-6-[(~{E})-3-[4-(trifluoromethyloxy)phenyl]prop-2-enoyl]-1,3,3~{a},4,5,7,8,8~{a}-octahydropyrrolo[3,4-d]azepine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCc1cnn[NH]1)N1CC2CCN(CCC2C1)C(=O)/C=C/c1ccc(OC(F)(F)F)cc1
InChI	InChI	1.06	InChI=1S/C22H25F3N6O3/c23-22(24,25)34-19-4-1-15(2-5-19)3-6-20(32)30-9-7-16-13-31(14-17(16)8-10-30)21(33)26-11-18-12-27-29-28-18/h1-6,12,16-17H,7-11,13-14H2,(H,26,33)(H,27,28,29)
InChIKey	InChI	1.06	CKLJWCVZPSDUAH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)Oc1ccc(\C=C\C(=O)N2CC[C@H]3CN(C[C@H]3CC2)C(=O)NCc4[nH]nnc4)cc1
SMILES	CACTVS	3.385	FC(F)(F)Oc1ccc(C=CC(=O)N2CC[CH]3CN(C[CH]3CC2)C(=O)NCc4[nH]nnc4)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1/C=C/C(=O)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)NCc4cnn[nH]4)OC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C=CC(=O)N2CCC3CN(CC3CC2)C(=O)NCc4cnn[nH]4)OC(F)(F)F

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