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Summary Geometry Related PDB entries

WI5

Summary

Name:	{(3R)-5-methyl-3-[(morpholin-4-yl)methyl]-2,3-dihydro[1,4]oxazino[2,3,4-hi]indol-6-yl}(naphthalen-1-yl)methanone
Formula:	C27 H26 N2 O3
Formal charge:	0
Formula weight:	426.507 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{(3R)-5-methyl-3-[(morpholin-4-yl)methyl]-2,3-dihydro[1,4]oxazino[2,3,4-hi]indol-6-yl}(naphthalen-1-yl)methanone
OpenEye OEToolkits	2.0.7	[(11~{R})-2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.0^{4,12}]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-yl-methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2ccc1cccc(c1c2)C(=O)c3c(C)n5C(COc4cccc3c45)CN6CCOCC6
InChI	InChI	1.03	InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
InChIKey	InChI	1.03	HQVHOQAKMCMIIM-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1n2[C@@H](COc3cccc(c23)c1C(=O)c4cccc5ccccc45)CN6CCOCC6
SMILES	CACTVS	3.385	Cc1n2[CH](COc3cccc(c23)c1C(=O)c4cccc5ccccc45)CN6CCOCC6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c2cccc3c2n1[C@@H](CO3)CN4CCOCC4)C(=O)c5cccc6c5cccc6
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c2cccc3c2n1C(CO3)CN4CCOCC4)C(=O)c5cccc6c5cccc6

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