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Summary Geometry Related PDB entries

A1L5K

Summary

Name:	pretomanid
Synonyms:	(6~{S})-2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-6-[[4-(trifluoromethyloxy)phenyl]methoxy]-6,7-dihydro-5~{H}-imidazo[2,1-b][1,3]oxazine
Formula:	C14 H13 F3 N3 O5
Formal charge:	0
Formula weight:	360.265 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(6~{S})-2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-6-[[4-(trifluoromethyloxy)phenyl]methoxy]-6,7-dihydro-5~{H}-imidazo[2,1-b][1,3]oxazine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H13F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11,21H,5,7-8H2/t11-/m0/s1
InChIKey	InChI	1.06	WMTOTWDJQLQWOG-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	[OH-][N+](=O)c1cn2C[C@@H](COc2n1)OCc3ccc(OC(F)(F)F)cc3
SMILES	CACTVS	3.385	[OH-][N+](=O)c1cn2C[CH](COc2n1)OCc3ccc(OC(F)(F)F)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CO[C@H]2Cn3cc(nc3OC2)[N+](=O)[OH-])OC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1COC2Cn3cc(nc3OC2)[N+](=O)[OH-])OC(F)(F)F

259015

PDB entries from 2026-09-02

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