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Summary Geometry Related PDB entries

ZE9

Summary

Name:	1-[(3R,5R)-5-(furan-2-yl)-3-(5-methylfuran-2-yl)pyrazolidin-1-yl]ethan-1-one
Formula:	C14 H16 N2 O3
Formal charge:	0
Formula weight:	260.288 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(3R,5R)-5-(furan-2-yl)-3-(5-methylfuran-2-yl)pyrazolidin-1-yl]ethan-1-one
OpenEye OEToolkits	2.0.7	1-[(5~{R})-5-(furan-2-yl)-3-(5-methylfuran-2-yl)pyrazolidin-1-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(=O)N1NC(CC1c1ccco1)c1ccc(C)o1
InChI	InChI	1.06	InChI=1S/C14H16N2O3/c1-9-5-6-13(19-9)11-8-12(14-4-3-7-18-14)16(15-11)10(2)17/h3-7,11-12,15H,8H2,1-2H3/t11-,12-/m1/s1
InChIKey	InChI	1.06	PRJVEKCLDLKKGJ-VXGBXAGGSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1N[C@H](C[C@@H]1c2occc2)c3oc(C)cc3
SMILES	CACTVS	3.385	CC(=O)N1N[CH](C[CH]1c2occc2)c3oc(C)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(o1)C2C[C@@H](N(N2)C(=O)C)c3ccco3
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(o1)C2CC(N(N2)C(=O)C)c3ccco3

222415

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