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Summary Geometry Related PDB entries

573

Summary

Name:	7-fluoro-3-[(2-fluoro-4-iodophenyl)amino]-N-{[(2S)-2-hydroxypropyl]oxy}furo[3,2-c]pyridine-2-carboxamide
Formula:	C17 H14 F2 I N3 O4
Formal charge:	0
Formula weight:	489.212 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-fluoro-3-[(2-fluoro-4-iodophenyl)amino]-N-{[(2S)-2-hydroxypropyl]oxy}furo[3,2-c]pyridine-2-carboxamide
OpenEye OEToolkits	1.7.6	7-fluoranyl-3-[(2-fluoranyl-4-iodanyl-phenyl)amino]-N-[(2S)-2-oxidanylpropoxy]furo[3,2-c]pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Ic1ccc(c(F)c1)Nc2c3c(oc2C(=O)NOCC(O)C)c(F)cnc3
InChI	InChI	1.03	InChI=1S/C17H14F2IN3O4/c1-8(24)7-26-23-17(25)16-14(10-5-21-6-12(19)15(10)27-16)22-13-3-2-9(20)4-11(13)18/h2-6,8,22,24H,7H2,1H3,(H,23,25)/t8-/m0/s1
InChIKey	InChI	1.03	ZEZHPEIEEFTILY-QMMMGPOBSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](O)CONC(=O)c1oc2c(F)cncc2c1Nc3ccc(I)cc3F
SMILES	CACTVS	3.385	C[CH](O)CONC(=O)c1oc2c(F)cncc2c1Nc3ccc(I)cc3F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@@H](CONC(=O)c1c(c2cncc(c2o1)F)Nc3ccc(cc3F)I)O
SMILES	OpenEye OEToolkits	1.7.6	CC(CONC(=O)c1c(c2cncc(c2o1)F)Nc3ccc(cc3F)I)O

223532

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