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Summary Geometry Related PDB entries

BF5

Summary

Name:	(3S)-10-(4-AMINOPIPERAZIN-1-YL)-9-FLUORO-7-HYDROXY-3-METHYL-2,3-DIHYDRO-8H-[1,4]OXAZINO[2,3,4-IJ]QUINOLINE-6-CARBOXYLATE
Formula:	C17 H19 F N4 O4
Formal charge:	0
Formula weight:	362.356 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-10-(4-aminopiperazin-1-yl)-9-fluoro-7-hydroxy-3-methyl-2,3-dihydro-8H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-]C(=O)C=1C(O)=C4C=2N(C=1)C(COC=2C(N3CCN(N)CC3)=C(F)C4)C
SMILES_CANONICAL	CACTVS	3.370	C[C@H]1COC2=C3N1C=C(C([O-])=O)C(=C3CC(=C2N4CCN(N)CC4)F)O
SMILES	CACTVS	3.370	C[CH]1COC2=C3N1C=C(C([O-])=O)C(=C3CC(=C2N4CCN(N)CC4)F)O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	C[C@H]1COC2=C3N1C=C(C(=C3CC(=C2N4CCN(CC4)N)F)O)C(=O)[O-]
SMILES	OpenEye OEToolkits	1.7.0	CC1COC2=C3N1C=C(C(=C3CC(=C2N4CCN(CC4)N)F)O)C(=O)[O-]
InChI	InChI	1.03	InChI=1S/C17H21FN4O4/c1-9-8-26-16-13-10(15(23)11(17(24)25)7-22(9)13)6-12(18)14(16)20-2-4-21(19)5-3-20/h7,9,23H,2-6,8,19H2,1H3,(H,24,25)/p-1/t9-/m0/s1
InChIKey	InChI	1.03	XSSSNYCVNIDBIB-VIFPVBQESA-M

224931

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