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Summary Geometry Related PDB entries

C9A

Summary

Name:	4-chlorobenzyl 6-fluoro-7-(4-methylpiperazin-1-yl)-1-[4-(methylsulfonyl)benzyl]-4-oxo-1,4-dihydroquinoline-3-carboxylate
Formula:	C30 H29 Cl F N3 O5 S
Formal charge:	0
Formula weight:	598.085 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-chlorobenzyl 6-fluoro-7-(4-methylpiperazin-1-yl)-1-[4-(methylsulfonyl)benzyl]-4-oxo-1,4-dihydroquinoline-3-carboxylate
OpenEye OEToolkits	1.7.0	(4-chlorophenyl)methyl 6-fluoro-7-(4-methylpiperazin-1-yl)-1-[(4-methylsulfonylphenyl)methyl]-4-oxo-quinoline-3-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1ccc(cc1)CN4c2cc(c(F)cc2C(=O)C(C(=O)OCc3ccc(Cl)cc3)=C4)N5CCN(C)CC5)C
SMILES_CANONICAL	CACTVS	3.370	CN1CCN(CC1)c2cc3N(Cc4ccc(cc4)[S](C)(=O)=O)C=C(C(=O)OCc5ccc(Cl)cc5)C(=O)c3cc2F
SMILES	CACTVS	3.370	CN1CCN(CC1)c2cc3N(Cc4ccc(cc4)[S](C)(=O)=O)C=C(C(=O)OCc5ccc(Cl)cc5)C(=O)c3cc2F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CN1CCN(CC1)c2cc3c(cc2F)C(=O)C(=CN3Cc4ccc(cc4)S(=O)(=O)C)C(=O)OCc5ccc(cc5)Cl
SMILES	OpenEye OEToolkits	1.7.0	CN1CCN(CC1)c2cc3c(cc2F)C(=O)C(=CN3Cc4ccc(cc4)S(=O)(=O)C)C(=O)OCc5ccc(cc5)Cl
InChI	InChI	1.03	InChI=1S/C30H29ClFN3O5S/c1-33-11-13-34(14-12-33)28-16-27-24(15-26(28)32)29(36)25(30(37)40-19-21-3-7-22(31)8-4-21)18-35(27)17-20-5-9-23(10-6-20)41(2,38)39/h3-10,15-16,18H,11-14,17,19H2,1-2H3
InChIKey	InChI	1.03	UNFJKYZUZIXOQX-UHFFFAOYSA-N

218853

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