Chemical Components in the PDB

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3LL : Summary

Code

3LL

One-letter code

X

Molecule 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

Systematic names

ProgramVersionName
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

Formula

C25 H19 F N4 O3

Formal charge

0

Molecular weight

442.442 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ncccc1c6cc5c(Oc3ncc(C#CC2(C)COC2)cc3C54N=C(OC4)N)cc6
SMILES CACTVS 3.385 CC1(COC1)C#Cc2cnc3Oc4ccc(cc4[C]5(COC(=N5)N)c3c2)c6cccnc6F
SMILES OpenEye OEToolkits 1.7.6 CC1(COC1)C#Cc2cc3c(nc2)Oc4ccc(cc4C35COC(=N5)N)c6cccnc6F
Canonical SMILES CACTVS 3.385 CC1(COC1)C#Cc2cnc3Oc4ccc(cc4[C@@]5(COC(=N5)N)c3c2)c6cccnc6F
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1(COC1)C#Cc2cc3c(nc2)Oc4ccc(cc4[C@@]35COC(=N5)N)c6cccnc6F

IUPAC InChI

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

IUPAC InChI key

GKKFBOARESVMBW-VWLOTQADSA-N
3LL

wwPDB Information

Atom count

52 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-09-16

Last modified at

2015-01-16

Status

Released

Obsoleted

Not Assigned