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Summary Geometry Related PDB entries

6Z7

Summary

Name:	7-({4-[(3-hydroxy-5-methoxyphenyl)amino]benzoyl}amino)-1,2,3,4-tetrahydroisoquinolinium
Formula:	C23 H24 N3 O3
Formal charge:	1
Formula weight:	390.455 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-({4-[(3-hydroxy-5-methoxyphenyl)amino]benzoyl}amino)-1,2,3,4-tetrahydroisoquinolinium
OpenEye OEToolkits	1.7.6	4-[(3-methoxy-5-oxidanyl-phenyl)amino]-N-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c2ccc(Nc1cc(O)cc(OC)c1)cc2)Nc3ccc4c(c3)C[NH2+]CC4
InChI	InChI	1.03	InChI=1S/C23H23N3O3/c1-29-22-12-20(11-21(27)13-22)25-18-5-3-16(4-6-18)23(28)26-19-7-2-15-8-9-24-14-17(15)10-19/h2-7,10-13,24-25,27H,8-9,14H2,1H3,(H,26,28)/p+1
InChIKey	InChI	1.03	IVDJYLJJRBVWIX-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	COc1cc(O)cc(Nc2ccc(cc2)C(=O)Nc3ccc4CC[NH2+]Cc4c3)c1
SMILES	CACTVS	3.385	COc1cc(O)cc(Nc2ccc(cc2)C(=O)Nc3ccc4CC[NH2+]Cc4c3)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1cc(cc(c1)O)Nc2ccc(cc2)C(=O)Nc3ccc4c(c3)C[NH2+]CC4
SMILES	OpenEye OEToolkits	1.7.6	COc1cc(cc(c1)O)Nc2ccc(cc2)C(=O)Nc3ccc4c(c3)C[NH2+]CC4

222415

건을2024-07-10부터공개중

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