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Summary Geometry Related PDB entries

Y3K

Summary

Name:	6-[(3aR,8aS)-6-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}octahydropyrrolo[3,4-d]azepine-2(1H)-carbonyl]-1-methyl-1,3-dihydro-2H-benzimidazol-2-one
Formula:	C32 H39 N5 O5
Formal charge:	0
Formula weight:	573.683 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-[(3aR,8aS)-6-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}octahydropyrrolo[3,4-d]azepine-2(1H)-carbonyl]-1-methyl-1,3-dihydro-2H-benzimidazol-2-one
OpenEye OEToolkits	2.0.7	5-[[(3~{a}~{R},8~{a}~{S})-6-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridin-4-yl]carbonyl-1,3,3~{a},4,5,7,8,8~{a}-octahydropyrrolo[3,4-d]azepin-2-yl]carbonyl]-3-methyl-1~{H}-benzimidazol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1Nc2ccc(cc2N1C)C(=O)N1CC2CCN(CCC2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
InChI	InChI	1.06	InChI=1S/C32H39N5O5/c1-35-28-15-22(4-5-26(28)34-32(35)40)30(38)37-17-23-6-10-36(11-7-24(23)18-37)31(39)25-14-27(21-2-3-21)33-29(16-25)42-19-20-8-12-41-13-9-20/h4-5,14-16,20-21,23-24H,2-3,6-13,17-19H2,1H3,(H,34,40)
InChIKey	InChI	1.06	USOBLGWPXWJKIW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)Nc2ccc(cc12)C(=O)N3C[C@H]4CCN(CC[C@H]4C3)C(=O)c5cc(OCC6CCOCC6)nc(c5)C7CC7
SMILES	CACTVS	3.385	CN1C(=O)Nc2ccc(cc12)C(=O)N3C[CH]4CCN(CC[CH]4C3)C(=O)c5cc(OCC6CCOCC6)nc(c5)C7CC7
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1c2cc(ccc2NC1=O)C(=O)N3C[C@H]4CCN(CC[C@H]4C3)C(=O)c5cc(nc(c5)OCC6CCOCC6)C7CC7
SMILES	OpenEye OEToolkits	2.0.7	CN1c2cc(ccc2NC1=O)C(=O)N3CC4CCN(CCC4C3)C(=O)c5cc(nc(c5)OCC6CCOCC6)C7CC7

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