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Summary Geometry Related PDB entries

5B6

Summary

Name:	[5-hydroxy-4-({(E)-[(4-hydroxy-2,2'-bipyridin-6-yl)methylidene]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
Formula:	C19 H19 N4 O6 P
Formal charge:	0
Formula weight:	430.351 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[5-hydroxy-4-({(E)-[(4-hydroxy-2,2'-bipyridin-6-yl)methylidene]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
OpenEye OEToolkits	1.9.2	[6-methyl-5-oxidanyl-4-[[(E)-(4-oxidanyl-6-pyridin-2-yl-pyridin-2-yl)methylideneamino]methyl]pyridin-3-yl]methyl dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OP(OCc1cnc(c(c1C\N=C\c2cc(cc(n2)c3ccccn3)O)O)C)(O)=O
InChI	InChI	1.03	InChI=1S/C19H19N4O6P/c1-12-19(25)16(13(8-22-12)11-29-30(26,27)28)10-20-9-14-6-15(24)7-18(23-14)17-4-2-3-5-21-17/h2-9,25H,10-11H2,1H3,(H,23,24)(H2,26,27,28)/b20-9+
InChIKey	InChI	1.03	MXRNEZXMCIDZEM-AWQFTUOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(CN=Cc2cc(O)cc(n2)c3ccccn3)c1O
SMILES	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(CN=Cc2cc(O)cc(n2)c3ccccn3)c1O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C/c2cc(cc(n2)c3ccccn3)O)O
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(c(c(cn1)COP(=O)(O)O)CN=Cc2cc(cc(n2)c3ccccn3)O)O

223532

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