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Summary Geometry Related PDB entries

2LN

Summary

Name:	1-[7-(3,4-dimethoxyphenyl)-9-{[(3R)-1-methylpiperidin-3-yl]methoxy}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propan-1-one
Formula:	C27 H36 N2 O5
Formal charge:	0
Formula weight:	468.585 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[7-(3,4-dimethoxyphenyl)-9-{[(3R)-1-methylpiperidin-3-yl]methoxy}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propan-1-one
OpenEye OEToolkits	1.7.6	1-[7-(3,4-dimethoxyphenyl)-9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1Cc4c(OCC1)c(OCC2CCCN(C)C2)cc(c3ccc(OC)c(OC)c3)c4)CC
InChI	InChI	1.03	InChI=1S/C27H36N2O5/c1-5-26(30)29-11-12-33-27-22(17-29)13-21(20-8-9-23(31-3)24(14-20)32-4)15-25(27)34-18-19-7-6-10-28(2)16-19/h8-9,13-15,19H,5-7,10-12,16-18H2,1-4H3/t19-/m1/s1
InChIKey	InChI	1.03	YKNAKDFZAWQEEO-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCOc2c(C1)cc(cc2OC[C@@H]3CCCN(C)C3)c4ccc(OC)c(OC)c4
SMILES	CACTVS	3.385	CCC(=O)N1CCOc2c(C1)cc(cc2OC[CH]3CCCN(C)C3)c4ccc(OC)c(OC)c4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCC(=O)N1CCOc2c(cc(cc2OC[C@@H]3CCCN(C3)C)c4ccc(c(c4)OC)OC)C1
SMILES	OpenEye OEToolkits	1.7.6	CCC(=O)N1CCOc2c(cc(cc2OCC3CCCN(C3)C)c4ccc(c(c4)OC)OC)C1

218500

PDB entries from 2024-04-17

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