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Summary Geometry Related PDB entries

M76

Summary

Name:	N-(4-fluorobenzyl)-2,3-dihydroxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
Formula:	C17 H13 F N2 O4
Formal charge:	0
Formula weight:	328.295 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(4-fluorobenzyl)-2,3-dihydroxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
OpenEye OEToolkits	1.7.6	N-[(4-fluorophenyl)methyl]-2,3-bis(oxidanyl)-1-oxidanylidene-isoquinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1)CNC(=O)C2=C(O)N(O)C(=O)c3ccccc23
InChI	InChI	1.03	InChI=1S/C17H13FN2O4/c18-11-7-5-10(6-8-11)9-19-15(21)14-12-3-1-2-4-13(12)16(22)20(24)17(14)23/h1-8,23-24H,9H2,(H,19,21)
InChIKey	InChI	1.03	KKAHXTQWSHRJRB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	ON1C(=C(C(=O)NCc2ccc(F)cc2)c3ccccc3C1=O)O
SMILES	CACTVS	3.370	ON1C(=C(C(=O)NCc2ccc(F)cc2)c3ccccc3C1=O)O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)C(=C(N(C2=O)O)O)C(=O)NCc3ccc(cc3)F
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)C(=C(N(C2=O)O)O)C(=O)NCc3ccc(cc3)F

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