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Summary Geometry Related PDB entries

O6R

Summary

Name:	3-[(4-fluorophenyl)methyl]-5-methyl-6-[(2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-1,2,3-benzotriazin-4-one
Formula:	C20 H16 F N5 O3
Formal charge:	0
Formula weight:	393.371 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-[(4-fluorophenyl)methyl]-5-methyl-6-[(2-methyl-3-oxidanylidene-1~{H}-pyrazol-4-yl)carbonyl]-1,2,3-benzotriazin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H16FN5O3/c1-11-14(18(27)15-9-22-25(2)19(15)28)7-8-16-17(11)20(29)26(24-23-16)10-12-3-5-13(21)6-4-12/h3-9,22H,10H2,1-2H3
InChIKey	InChI	1.06	XLAQKLPXLFFPBL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1NC=C(C1=O)C(=O)c2ccc3N=NN(Cc4ccc(F)cc4)C(=O)c3c2C
SMILES	CACTVS	3.385	CN1NC=C(C1=O)C(=O)c2ccc3N=NN(Cc4ccc(F)cc4)C(=O)c3c2C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1C(=O)N(N=N2)Cc3ccc(cc3)F)C(=O)C4=CNN(C4=O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1C(=O)N(N=N2)Cc3ccc(cc3)F)C(=O)C4=CNN(C4=O)C

227344

건을2024-11-13부터공개중

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