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Summary Geometry Related PDB entries

OW0

Summary

Name:	(1R,2R,4S,5S,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate
Formula:	C17 H21 N O4
Formal charge:	0
Formula weight:	303.353 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R,2R,4S,5S,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate
OpenEye OEToolkits	2.0.7	[(1~{R},2~{R},4~{S},5~{S})-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-yl] (2~{S})-3-oxidanyl-2-phenyl-propanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCC(c1ccccc1)C(=O)OC1CC2N(C)C(C1)C1OC21
InChI	InChI	1.03	InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1
InChIKey	InChI	1.03	STECJAGHUSJQJN-FWXGHANASA-N
SMILES_CANONICAL	CACTVS	3.385	CN1[C@@H]2C[C@H](C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4
SMILES	CACTVS	3.385	CN1[CH]2C[CH](C[CH]1[CH]3O[CH]23)OC(=O)[CH](CO)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)c4ccccc4

223532

PDB entries from 2024-08-07

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