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Summary Geometry Related PDB entries

QJG

Summary

Name:	(2S,4S)-1-(6-fluoro-2-hydroxyquinoline-4-carbonyl)-4-methylazetidine-2-carboxylic acid
Formula:	C15 H13 F N2 O4
Formal charge:	0
Formula weight:	304.273 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S,4S)-1-(6-fluoro-2-hydroxyquinoline-4-carbonyl)-4-methylazetidine-2-carboxylic acid
OpenEye OEToolkits	2.0.7	(2~{S},4~{S})-1-(6-fluoranyl-2-oxidanyl-quinolin-4-yl)carbonyl-4-methyl-azetidine-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(=O)C1CC(C)N1C(=O)c1cc(O)nc2ccc(F)cc21
InChI	InChI	1.03	InChI=1S/C15H13FN2O4/c1-7-4-12(15(21)22)18(7)14(20)10-6-13(19)17-11-3-2-8(16)5-9(10)11/h2-3,5-7,12H,4H2,1H3,(H,17,19)(H,21,22)/t7-,12-/m0/s1
InChIKey	InChI	1.03	REGCRCQNLPXESK-MADCSZMMSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1C[C@H](N1C(=O)c2cc(O)nc3ccc(F)cc23)C(O)=O
SMILES	CACTVS	3.385	C[CH]1C[CH](N1C(=O)c2cc(O)nc3ccc(F)cc23)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]1C[C@H](N1C(=O)c2cc(nc3c2cc(cc3)F)O)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC1CC(N1C(=O)c2cc(nc3c2cc(cc3)F)O)C(=O)O

230744

건을2025-01-29부터공개중

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