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Summary Geometry Related PDB entries

VHT

Summary

Name:	methyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridin-4-yl]amino]ethanoate
Formula:	C19 H16 F2 N4 O5
Formal charge:	0
Formula weight:	418.351 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	methyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridin-4-yl]amino]ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H16F2N4O5/c1-30-14(26)9-23-16-12-3-2-6-22-17(12)25(29)19(28)15(16)18(27)24-8-10-4-5-11(20)7-13(10)21/h2-7,23,29H,8-9H2,1H3,(H,24,27)
InChIKey	InChI	1.03	DPDVGSIUVKMEDW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)CNC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncccc13
SMILES	CACTVS	3.385	COC(=O)CNC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncccc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COC(=O)CNC1=C(C(=O)N(c2c1cccn2)O)C(=O)NCc3ccc(cc3F)F
SMILES	OpenEye OEToolkits	2.0.6	COC(=O)CNC1=C(C(=O)N(c2c1cccn2)O)C(=O)NCc3ccc(cc3F)F

222415

數據於2024-07-10公開中

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