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Summary Geometry Related PDB entries

AVT

Summary

Name:	2-[9-fluoranyl-5-(4-methoxyphenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid
Formula:	C21 H16 F N3 O4
Formal charge:	0
Formula weight:	393.368 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[9-fluoranyl-5-(4-methoxyphenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H16FN3O4/c1-11-23-20-18(21(28)25(11)10-17(26)27)15-9-13(22)5-8-16(15)24-19(20)12-3-6-14(29-2)7-4-12/h3-9H,10H2,1-2H3,(H,26,27)
InChIKey	InChI	1.03	DFNWHBVRWCMUBN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)c2nc3ccc(F)cc3c4C(=O)N(CC(O)=O)C(=Nc24)C
SMILES	CACTVS	3.385	COc1ccc(cc1)c2nc3ccc(F)cc3c4C(=O)N(CC(O)=O)C(=Nc24)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=Nc2c(c3cc(ccc3nc2c4ccc(cc4)OC)F)C(=O)N1CC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC1=Nc2c(c3cc(ccc3nc2c4ccc(cc4)OC)F)C(=O)N1CC(=O)O

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