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Summary Geometry Related PDB entries

WA5

Summary

Name:	4-azanylidene-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide
Formula:	C16 H12 F2 N4 O3
Formal charge:	0
Formula weight:	346.288 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	1.7.6	4-azanylidene-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C16H12F2N4O3/c17-9-4-3-8(11(18)6-9)7-21-15(23)12-13(19)10-2-1-5-20-14(10)22(25)16(12)24/h1-6,12,19,25H,7H2,(H,21,23)/b19-13+/t12-/m1/s1
InChIKey	InChI	1.03	KQQAEMXQZXBXSU-MCMJHOFTSA-N
SMILES_CANONICAL	CACTVS	3.385	ON1C(=O)[C@@H](C(=O)NCc2ccc(F)cc2F)C(=N)c3cccnc13
SMILES	CACTVS	3.385	ON1C(=O)[CH](C(=O)NCc2ccc(F)cc2F)C(=N)c3cccnc13
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	[H]/N=C/1\c2cccnc2N(C(=O)C1C(=O)NCc3ccc(cc3F)F)O
SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(nc1)N(C(=O)C(C2=N)C(=O)NCc3ccc(cc3F)F)O

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PDB entries from 2024-10-09

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