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Summary Geometry Related PDB entries

IZA

Summary

Name:	2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLINE-7-ONE
Synonyms:	2-(1,1-DIMETHYLETHYL)9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLIN-7-ONE
Formula:	C18 H16 F N3 O
Formal charge:	0
Formula weight:	309.338 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-tert-butyl-9-fluoro-3,6-dihydro-7H-benzo[h]imidazo[4,5-f]isoquinolin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C4NC=Cc3c1c(nc(n1)C(C)(C)C)c2ccc(F)cc2c34
SMILES_CANONICAL	CACTVS	3.341	CC(C)(C)c1[nH]c2c3C=CNC(=O)c3c4cc(F)ccc4c2n1
SMILES	CACTVS	3.341	CC(C)(C)c1[nH]c2c3C=CNC(=O)c3c4cc(F)ccc4c2n1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)(C)c1[nH]c2c3c(c4cc(ccc4c2n1)F)C(=O)NC=C3
SMILES	OpenEye OEToolkits	1.5.0	CC(C)(C)c1[nH]c2c3c(c4cc(ccc4c2n1)F)C(=O)NC=C3
InChI	InChI	1.03	InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
InChIKey	InChI	1.03	VNDWQCSOSCCWIP-UHFFFAOYSA-N

224931

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