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Summary Geometry Related PDB entries

2EY

Summary

Name:	4-{(1R)-1-[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]ethoxy}quinolin-2(1H)-one
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}quinolin-2(1H)-one
OpenEye OEToolkits	1.7.6	4-[(1R)-1-[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]ethoxy]-1H-quinolin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C4Nc1ccccc1C(OC(c3nnn(c2ccc(Cl)cc2)c3)C)=C4
InChI	InChI	1.03	InChI=1S/C19H15ClN4O2/c1-12(17-11-24(23-22-17)14-8-6-13(20)7-9-14)26-18-10-19(25)21-16-5-3-2-4-15(16)18/h2-12H,1H3,(H,21,25)/t12-/m1/s1
InChIKey	InChI	1.03	LFRJWANYLNAGSH-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](OC1=CC(=O)Nc2ccccc12)c3cn(nn3)c4ccc(Cl)cc4
SMILES	CACTVS	3.385	C[CH](OC1=CC(=O)Nc2ccccc12)c3cn(nn3)c4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@H](c1cn(nn1)c2ccc(cc2)Cl)OC3=CC(=O)Nc4c3cccc4
SMILES	OpenEye OEToolkits	1.7.6	CC(c1cn(nn1)c2ccc(cc2)Cl)OC3=CC(=O)Nc4c3cccc4

222415

数据于2024-07-10公开中

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