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Summary Geometry Related PDB entries

YB1

Summary

Name:	1-[(3aR,6aS)-5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-(1H-1,2,3-triazol-5-yl)propan-1-one
Formula:	C26 H34 N6 O4
Formal charge:	0
Formula weight:	494.586 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(3aR,6aS)-5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-(1H-1,2,3-triazol-5-yl)propan-1-one
OpenEye OEToolkits	2.0.7	1-[(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]-3-(1~{H}-1,2,3-triazol-5-yl)propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(CCc1cnn[NH]1)N1CC2CN(CC2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
InChI	InChI	1.06	InChI=1S/C26H34N6O4/c33-25(4-3-22-11-27-30-29-22)31-12-20-14-32(15-21(20)13-31)26(34)19-9-23(18-1-2-18)28-24(10-19)36-16-17-5-7-35-8-6-17/h9-11,17-18,20-21H,1-8,12-16H2,(H,27,29,30)
InChIKey	InChI	1.06	XSPZRFRUMUKODI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(CCc1[nH]nnc1)N2C[C@H]3CN(C[C@@H]3C2)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6
SMILES	CACTVS	3.385	O=C(CCc1[nH]nnc1)N2C[CH]3CN(C[CH]3C2)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(cc(nc1C2CC2)OCC3CCOCC3)C(=O)N4C[C@@H]5CN(C[C@H]5C4)C(=O)CCc6cnn[nH]6
SMILES	OpenEye OEToolkits	2.0.7	c1c(cc(nc1C2CC2)OCC3CCOCC3)C(=O)N4CC5CN(CC5C4)C(=O)CCc6cnn[nH]6

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