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Summary Geometry Related PDB entries

YN2

Summary

Name:	4-{(1E)-3-[(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-oxoprop-1-en-1-yl}benzonitrile
Formula:	C25 H24 N6 O2
Formal charge:	0
Formula weight:	440.497 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{(1E)-3-[(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-oxoprop-1-en-1-yl}benzonitrile
OpenEye OEToolkits	2.0.7	4-[(~{E})-3-[(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]azepin-6-yl]-3-oxidanylidene-prop-1-enyl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1ccc(cc1)/C=C/C(=O)N1CCC2CN(CC2CC1)C(=O)c1cc2nn[NH]c2cc1
InChI	InChI	1.06	InChI=1S/C25H24N6O2/c26-14-18-3-1-17(2-4-18)5-8-24(32)30-11-9-20-15-31(16-21(20)10-12-30)25(33)19-6-7-22-23(13-19)28-29-27-22/h1-8,13,20-21H,9-12,15-16H2,(H,27,28,29)
InChIKey	InChI	1.06	FGNLTQZWSNNXOI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(\C=C\c1ccc(cc1)C#N)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)c4ccc5[nH]nnc5c4
SMILES	CACTVS	3.385	O=C(C=Cc1ccc(cc1)C#N)N2CC[CH]3CN(C[CH]3CC2)C(=O)c4ccc5[nH]nnc5c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1/C=C/C(=O)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)c4ccc5c(c4)nn[nH]5)C#N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C=CC(=O)N2CCC3CN(CC3CC2)C(=O)c4ccc5c(c4)nn[nH]5)C#N

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