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Summary Geometry Related PDB entries

WIG

Summary

Name:	6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-3-[(4-fluorophenyl)methyl]-5-methyl-1,2,3-benzotriazin-4-one
Formula:	C21 H18 F N5 O3
Formal charge:	0
Formula weight:	407.398 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-3-[(4-fluorophenyl)methyl]-5-methyl-1,2,3-benzotriazin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H18FN5O3/c1-11-15(19(28)18-12(2)24-26(3)20(18)29)8-9-16-17(11)21(30)27(25-23-16)10-13-4-6-14(22)7-5-13/h4-9,29H,10H2,1-3H3
InChIKey	InChI	1.06	LWXMALHRJURCMS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(C)c(c1O)C(=O)c2ccc3N=NN(Cc4ccc(F)cc4)C(=O)c3c2C
SMILES	CACTVS	3.385	Cn1nc(C)c(c1O)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)c4c(nn(c4O)C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1C(=O)N(N=N2)Cc3ccc(cc3)F)C(=O)c4c(nn(c4O)C)C

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PDB entries from 2024-11-06

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