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Summary Geometry Related PDB entries

YV1

Summary

Name:	(3,5-dichlorophenyl)methyl (3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate
Formula:	C23 H23 Cl2 N5 O3
Formal charge:	0
Formula weight:	488.366 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3,5-dichlorophenyl)methyl (3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate
OpenEye OEToolkits	2.0.7	[3,5-bis(chloranyl)phenyl]methyl (3~{a}~{R},8~{a}~{S})-2-(1~{H}-benzotriazol-5-ylcarbonyl)-1,3,3~{a},4,5,7,8,8~{a}-octahydropyrrolo[3,4-d]azepine-6-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(cc(Cl)c1)COC(=O)N1CCC2CN(CC2CC1)C(=O)c1cc2nn[NH]c2cc1
InChI	InChI	1.03	InChI=1S/C23H23Cl2N5O3/c24-18-7-14(8-19(25)10-18)13-33-23(32)29-5-3-16-11-30(12-17(16)4-6-29)22(31)15-1-2-20-21(9-15)27-28-26-20/h1-2,7-10,16-17H,3-6,11-13H2,(H,26,27,28)
InChIKey	InChI	1.03	ZNRUXBLWISFAAT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cc(Cl)cc(COC(=O)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)c4ccc5[nH]nnc5c4)c1
SMILES	CACTVS	3.385	Clc1cc(Cl)cc(COC(=O)N2CC[CH]3CN(C[CH]3CC2)C(=O)c4ccc5[nH]nnc5c4)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)N3C[C@H]4CCN(CC[C@H]4C3)C(=O)OCc5cc(cc(c5)Cl)Cl)nn[nH]2
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)N3CC4CCN(CCC4C3)C(=O)OCc5cc(cc(c5)Cl)Cl)nn[nH]2

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