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Summary Geometry Related PDB entries

LON

Summary

Name:	(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
Formula:	C21 H25 N O5
Formal charge:	0
Formula weight:	371.427 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	(7~{S})-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5~{H}-benzo[a]heptalen-9-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1
InChIKey	InChI	1.03	NNJPGOLRFBJNIW-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13
SMILES	CACTVS	3.385	CN[CH]1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CN[C@H]1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
SMILES	OpenEye OEToolkits	2.0.6	CNC1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC

218500

PDB entries from 2024-04-17

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