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Summary Geometry Related PDB entries

EIL

Summary

Name:	[6-methyl-4-[[(5-methyl-2-oxidanylidene-furan-3-ylidene)amino]methyl]-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate
Formula:	C13 H15 N2 O7 P
Formal charge:	0
Formula weight:	342.241 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[6-methyl-4-[[(5-methyl-2-oxidanylidene-furan-3-ylidene)amino]methyl]-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C13H15N2O7P/c1-7-3-11(13(17)22-7)15-5-10-9(6-21-23(18,19)20)4-14-8(2)12(10)16/h3-4,16H,5-6H2,1-2H3,(H2,18,19,20)/b15-11+
InChIKey	InChI	1.03	SDTUNOOKUCGPLI-RVDMUPIBSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=CC(=NCc2c(O)c(C)ncc2CO[P](O)(O)=O)C(=O)O1
SMILES	CACTVS	3.385	CC1=CC(=NCc2c(O)c(C)ncc2CO[P](O)(O)=O)C(=O)O1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)CN=C2C=C(OC2=O)C)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)CN=C2C=C(OC2=O)C)O

222415

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