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Summary Geometry Related PDB entries

R7K

Summary

Name:	~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-5-(hydroxymethyl)-1,4-bis(oxidanyl)-2-oxidanylidene-1,8-naphthyridine-3-carboxamide
Formula:	C17 H13 F2 N3 O5
Formal charge:	0
Formula weight:	377.299 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-5-(hydroxymethyl)-1,4-bis(oxidanyl)-2-oxidanylidene-1,8-naphthyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C17H13F2N3O5/c18-10-2-1-8(11(19)5-10)6-21-16(25)13-14(24)12-9(7-23)3-4-20-15(12)22(27)17(13)26/h1-5,23-24,27H,6-7H2,(H,21,25)
InChIKey	InChI	1.03	YJOIFBSYIJCYQU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCc1ccnc2N(O)C(=O)C(=C(O)c12)C(=O)NCc3ccc(F)cc3F
SMILES	CACTVS	3.385	OCc1ccnc2N(O)C(=O)C(=C(O)c12)C(=O)NCc3ccc(F)cc3F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1F)F)CNC(=O)C2=C(c3c(ccnc3N(C2=O)O)CO)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1F)F)CNC(=O)C2=C(c3c(ccnc3N(C2=O)O)CO)O

222415

数据于2024-07-10公开中

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