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Summary Geometry Related PDB entries

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Summary

Name:	[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridin-4-yl}methanone
Formula:	C28 H32 N6 O4
Formal charge:	0
Formula weight:	516.591 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridin-4-yl}methanone
OpenEye OEToolkits	2.0.7	[(3~{a}~{S},6~{a}~{S})-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridin-4-yl]carbonyl-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(1~{H}-benzotriazol-5-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccc2[NH]nnc2c1)N1CC2CN(CC2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
InChI	InChI	1.06	InChI=1S/C28H32N6O4/c35-27(19-3-4-23-25(9-19)31-32-30-23)33-12-21-14-34(15-22(21)13-33)28(36)20-10-24(18-1-2-18)29-26(11-20)38-16-17-5-7-37-8-6-17/h3-4,9-11,17-18,21-22H,1-2,5-8,12-16H2,(H,30,31,32)
InChIKey	InChI	1.06	YMCWUEVNKWTDOD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(N1C[C@H]2CN(C[C@@H]2C1)C(=O)c3cc(OCC4CCOCC4)nc(c3)C5CC5)c6ccc7[nH]nnc7c6
SMILES	CACTVS	3.385	O=C(N1C[CH]2CN(C[CH]2C1)C(=O)c3cc(OCC4CCOCC4)nc(c3)C5CC5)c6ccc7[nH]nnc7c6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)N3C[C@H]4CN(C[C@@H]4C3)C(=O)c5cc(nc(c5)OCC6CCOCC6)C7CC7)nn[nH]2
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)N3CC4CN(CC4C3)C(=O)c5cc(nc(c5)OCC6CCOCC6)C7CC7)nn[nH]2

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