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Summary Geometry Related PDB entries

3LL

Summary

Name:	(5S)-7-(2-fluoropyridin-3-yl)-3-[(3-methyloxetan-3-yl)ethynyl]spiro[chromeno[2,3-b]pyridine-5,4'-[1,3]oxazol]-2'-amine
Formula:	C25 H19 F N4 O3
Formal charge:	0
Formula weight:	442.442 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5S)-7-(2-fluoropyridin-3-yl)-3-[(3-methyloxetan-3-yl)ethynyl]spiro[chromeno[2,3-b]pyridine-5,4'-[1,3]oxazol]-2'-amine
OpenEye OEToolkits	1.7.6	(4S)-7'-(2-fluoranylpyridin-3-yl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ncccc1c6cc5c(Oc3ncc(C#CC2(C)COC2)cc3C54N=C(OC4)N)cc6
InChI	InChI	1.03	InChI=1S/C25H19FN4O3/c1-24(12-31-13-24)7-6-15-9-19-22(29-11-15)33-20-5-4-16(17-3-2-8-28-21(17)26)10-18(20)25(19)14-32-23(27)30-25/h2-5,8-11H,12-14H2,1H3,(H2,27,30)/t25-/m0/s1
InChIKey	InChI	1.03	GKKFBOARESVMBW-VWLOTQADSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(COC1)C#Cc2cnc3Oc4ccc(cc4[C@@]5(COC(=N5)N)c3c2)c6cccnc6F
SMILES	CACTVS	3.385	CC1(COC1)C#Cc2cnc3Oc4ccc(cc4[C]5(COC(=N5)N)c3c2)c6cccnc6F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC1(COC1)C#Cc2cc3c(nc2)Oc4ccc(cc4[C@@]35COC(=N5)N)c6cccnc6F
SMILES	OpenEye OEToolkits	1.7.6	CC1(COC1)C#Cc2cc3c(nc2)Oc4ccc(cc4C35COC(=N5)N)c6cccnc6F

223532

PDB entries from 2024-08-07

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