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Summary Geometry Related PDB entries

YG6

Summary

Name:	1-[(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-2-{[3,3-dimethyl-6-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]oxy}ethan-1-one
Formula:	C31 H39 N5 O3
Formal charge:	0
Formula weight:	529.673 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-2-{[3,3-dimethyl-6-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]oxy}ethan-1-one
OpenEye OEToolkits	2.0.7	1-[(3~{a}~{S},8~{a}~{R})-2-(1~{H}-benzotriazol-5-ylcarbonyl)-1,3,3~{a},4,5,7,8,8~{a}-octahydropyrrolo[3,4-d]azepin-6-yl]-2-[(3,3-dimethyl-6-propan-2-yl-1,2-dihydroinden-5-yl)oxy]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)c1cc2CCC(C)(C)c2cc1OCC(=O)N1CCC2CN(CC2CC1)C(=O)c1cc2nn[NH]c2cc1
InChI	InChI	1.06	InChI=1S/C31H39N5O3/c1-19(2)24-13-20-7-10-31(3,4)25(20)15-28(24)39-18-29(37)35-11-8-22-16-36(17-23(22)9-12-35)30(38)21-5-6-26-27(14-21)33-34-32-26/h5-6,13-15,19,22-23H,7-12,16-18H2,1-4H3,(H,32,33,34)
InChIKey	InChI	1.06	WMVVKEXZZKHQCI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1cc2CCC(C)(C)c2cc1OCC(=O)N3CC[C@H]4CN(C[C@H]4CC3)C(=O)c5ccc6[nH]nnc6c5
SMILES	CACTVS	3.385	CC(C)c1cc2CCC(C)(C)c2cc1OCC(=O)N3CC[CH]4CN(C[CH]4CC3)C(=O)c5ccc6[nH]nnc6c5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)c1cc2c(cc1OCC(=O)N3CC[C@@H]4CN(C[C@@H]4CC3)C(=O)c5ccc6c(c5)nn[nH]6)C(CC2)(C)C
SMILES	OpenEye OEToolkits	2.0.7	CC(C)c1cc2c(cc1OCC(=O)N3CCC4CN(CC4CC3)C(=O)c5ccc6c(c5)nn[nH]6)C(CC2)(C)C

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