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Summary Geometry Related PDB entries

25J

Summary

Name:	4-(6-amino-5-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}pyridin-3-yl)-2,3-dihydro-1H-isoindol-1-one
Formula:	C23 H19 F N6 O2
Formal charge:	0
Formula weight:	430.434 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(6-amino-5-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}pyridin-3-yl)-2,3-dihydro-1H-isoindol-1-one
OpenEye OEToolkits	2.0.7	4-[6-azanyl-5-[(1~{R})-1-[5-fluoranyl-2-(1,2,3-triazol-2-yl)phenyl]ethoxy]pyridin-3-yl]-2,3-dihydroisoindol-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NCc2c1cccc2c1cc(OC(C)c2cc(F)ccc2n2nccn2)c(N)nc1
InChI	InChI	1.03	InChI=1S/C23H19FN6O2/c1-13(18-10-15(24)5-6-20(18)30-28-7-8-29-30)32-21-9-14(11-26-22(21)25)16-3-2-4-17-19(16)12-27-23(17)31/h2-11,13H,12H2,1H3,(H2,25,26)(H,27,31)/t13-/m1/s1
InChIKey	InChI	1.03	CKJMFMVVGMXESQ-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Oc1cc(cnc1N)c2cccc3C(=O)NCc23)c4cc(F)ccc4n5nccn5
SMILES	CACTVS	3.385	C[CH](Oc1cc(cnc1N)c2cccc3C(=O)NCc23)c4cc(F)ccc4n5nccn5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](c1cc(ccc1n2nccn2)F)Oc3cc(cnc3N)c4cccc5c4CNC5=O
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cc(ccc1n2nccn2)F)Oc3cc(cnc3N)c4cccc5c4CNC5=O

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