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Summary Geometry Related PDB entries

6A1

Summary

Name:	hydroxy(2-{[(5S)-6-hydroxy-8-methoxy-4,5-dihydro-3H-imidazo[4,5,1-de]acridin-5-yl]amino}ethyl)dimethylammonium
Formula:	C19 H25 N4 O3
Formal charge:	1
Formula weight:	357.427 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	hydroxy(2-{[(5S)-6-hydroxy-8-methoxy-4,5-dihydro-3H-imidazo[4,5,1-de]acridin-5-yl]amino}ethyl)dimethylammonium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2c4c3c(c(O)c1cc(OC)ccc1n3c2)C(NCC[N+](O)(C)C)CC4
InChI	InChI	1.03	InChI=1S/C19H24N4O3/c1-23(2,25)9-8-20-14-5-6-15-18-17(14)19(24)13-10-12(26-3)4-7-16(13)22(18)11-21-15/h4,7,10-11,14,20,25H,5-6,8-9H2,1-3H3/p+1/t14-/m0/s1
InChIKey	InChI	1.03	VTPADFJSUDVABF-AWEZNQCLSA-O
SMILES_CANONICAL	CACTVS	3.370	COc1ccc2n3cnc4CC[C@H](NCC[N+](C)(C)O)c(c(O)c2c1)c34
SMILES	CACTVS	3.370	COc1ccc2n3cnc4CC[CH](NCC[N+](C)(C)O)c(c(O)c2c1)c34
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	C[N+](C)(CCNC1CCc2c3c1c(c4cc(ccc4n3cn2)OC)O)O
SMILES	OpenEye OEToolkits	1.7.2	C[N+](C)(CCNC1CCc2c3c1c(c4cc(ccc4n3cn2)OC)O)O

222624

數據於2024-07-17公開中

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