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Summary Geometry Related PDB entries

Y7A

Summary

Name:	[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]{2-(dimethylamino)-6-[(oxan-4-yl)methoxy]pyridin-4-yl}methanone
Formula:	C27 H33 N7 O4
Formal charge:	0
Formula weight:	519.595 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-(dimethylamino)-6-[(oxan-4-yl)methoxy]pyridin-4-yl}methanone
OpenEye OEToolkits	2.0.7	[(3~{a}~{S},6~{a}~{S})-5-[2-(dimethylamino)-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)N(C)C
InChI	InChI	1.06	InChI=1S/C27H33N7O4/c1-32(2)24-10-19(11-25(28-24)38-16-17-5-7-37-8-6-17)27(36)34-14-20-12-33(13-21(20)15-34)26(35)18-3-4-22-23(9-18)30-31-29-22/h3-4,9-11,17,20-21H,5-8,12-16H2,1-2H3,(H,29,30,31)
InChIKey	InChI	1.06	XTVNPWUYIUFOIQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1cc(cc(OCC2CCOCC2)n1)C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc6[nH]nnc6c5
SMILES	CACTVS	3.385	CN(C)c1cc(cc(OCC2CCOCC2)n1)C(=O)N3C[CH]4CN(C[CH]4C3)C(=O)c5ccc6[nH]nnc6c5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)c1cc(cc(n1)OCC2CCOCC2)C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc6c(c5)nn[nH]6
SMILES	OpenEye OEToolkits	2.0.7	CN(C)c1cc(cc(n1)OCC2CCOCC2)C(=O)N3CC4CN(CC4C3)C(=O)c5ccc6c(c5)nn[nH]6

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PDB entries from 2026-01-21

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