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Summary Geometry Related PDB entries

2YA

Summary

Name:	4-[(1R)-1-[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]ethoxy]-1-oxidanyl-quinoline
Formula:	C19 H15 Cl N4 O2
Formal charge:	0
Formula weight:	366.801 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{(1R)-1-[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]ethoxy}quinoline 1-oxide
OpenEye OEToolkits	1.7.6	4-[(1R)-1-[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]ethoxy]-1-oxidanidyl-quinolin-1-ium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][n+]4c1c(cccc1)c(OC(c3nnn(c2ccc(Cl)cc2)c3)C)cc4
InChI	InChI	1.03	InChI=1S/C19H15ClN4O2/c1-13(17-12-23(22-21-17)15-8-6-14(20)7-9-15)26-19-10-11-24(25)18-5-3-2-4-16(18)19/h2-13H,1H3/t13-/m1/s1
InChIKey	InChI	1.03	SVKHERCOWKMPQO-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Oc1cc[n+]([O-])c2ccccc12)c3cn(nn3)c4ccc(Cl)cc4
SMILES	CACTVS	3.385	C[CH](Oc1cc[n+]([O-])c2ccccc12)c3cn(nn3)c4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@H](c1cn(nn1)c2ccc(cc2)Cl)Oc3cc[n+](c4c3cccc4)[O-]
SMILES	OpenEye OEToolkits	1.7.6	CC(c1cn(nn1)c2ccc(cc2)Cl)Oc3cc[n+](c4c3cccc4)[O-]

222415

건을2024-07-10부터공개중

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