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Summary Geometry Related PDB entries

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Summary

Name:	7-[(3R)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Synonyms:	Clinafloxacin
Formula:	C17 H17 Cl F N3 O3
Formal charge:	0
Formula weight:	365.787 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	7-[(3R)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
OpenEye OEToolkits	1.5.0	7-[(3R)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc2c(c(Cl)c1N(C=C(C(=O)O)C(=O)c1c2)C3CC3)N4CCC(N)C4
SMILES_CANONICAL	CACTVS	3.341	N[C@@H]1CCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2Cl)C(O)=O
SMILES	CACTVS	3.341	N[CH]1CCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2Cl)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1c2c(c(c(c1F)N3CC[C@H](C3)N)Cl)N(C=C(C2=O)C(=O)O)C4CC4
SMILES	OpenEye OEToolkits	1.5.0	c1c2c(c(c(c1F)N3CCC(C3)N)Cl)N(C=C(C2=O)C(=O)O)C4CC4
InChI	InChI	1.03	InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25)/t8-/m1/s1
InChIKey	InChI	1.03	QGPKADBNRMWEQR-MRVPVSSYSA-N

223532

PDB entries from 2024-08-07

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