English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

TR6

Summary

Name:	Trovafloxacin
Synonyms:	7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
Formula:	C20 H15 F3 N4 O3
Formal charge:	0
Formula weight:	416.353 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
OpenEye OEToolkits	1.7.6	7-[(1S,5R)-6-azanyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-[2,4-bis(fluoranyl)phenyl]-6-fluoranyl-4-oxidanylidene-1,8-naphthyridine-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C=5C(=O)c1c(nc(c(F)c1)N3CC2C(N)C2C3)N(c4ccc(F)cc4F)C=5
InChI	InChI	1.03	InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16+
InChIKey	InChI	1.03	WVPSKSLAZQPAKQ-CDMJZVDBSA-N
SMILES_CANONICAL	CACTVS	3.370	N[C@H]1[C@@H]2CN(C[C@H]12)c3nc4N(C=C(C(O)=O)C(=O)c4cc3F)c5ccc(F)cc5F
SMILES	CACTVS	3.370	N[CH]1[CH]2CN(C[CH]12)c3nc4N(C=C(C(O)=O)C(=O)c4cc3F)c5ccc(F)cc5F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(c(cc1F)F)N2C=C(C(=O)c3c2nc(c(c3)F)N4C[C@@H]5[C@H](C4)C5N)C(=O)O
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1F)F)N2C=C(C(=O)c3c2nc(c(c3)F)N4CC5C(C4)C5N)C(=O)O

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon