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Summary Geometry Related PDB entries

DWB

Summary

Name:	(4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[1,3-oxazole-4,9'-xanthen]-2-amine
Formula:	C22 H16 Cl F N2 O3
Formal charge:	0
Formula weight:	410.825 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[1,3-oxazole-4,9'-xanthen]-2-amine
OpenEye OEToolkits	1.7.6	(4S)-2'-(5-chloranyl-2-fluoranyl-phenyl)-7'-methoxy-spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(c(F)cc1)c5ccc4Oc2c(cc(OC)cc2)C3(N=C(OC3)N)c4c5
InChI	InChI	1.03	InChI=1S/C22H16ClFN2O3/c1-27-14-4-7-20-17(10-14)22(11-28-21(25)26-22)16-8-12(2-6-19(16)29-20)15-9-13(23)3-5-18(15)24/h2-10H,11H2,1H3,(H2,25,26)/t22-/m0/s1
InChIKey	InChI	1.03	WIRKEQRUHLXVOQ-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cc(Cl)ccc5F
SMILES	CACTVS	3.370	COc1ccc2Oc3ccc(cc3[C]4(COC(=N4)N)c2c1)c5cc(Cl)ccc5F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1ccc2c(c1)[C@]3(COC(=N3)N)c4cc(ccc4O2)c5cc(ccc5F)Cl
SMILES	OpenEye OEToolkits	1.7.6	COc1ccc2c(c1)C3(COC(=N3)N)c4cc(ccc4O2)c5cc(ccc5F)Cl

218853

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