Chemical Components in the PDB

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FJK : Summary

Code

FJK

One-letter code

X

Molecule name

1-[4-[[1-[2-(1,2,3,4,4~{a},9~{a}-hexahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]methoxymethyl]pyridin-2-yl]-3-[(10~{b}~{R})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]urea

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-[4-[[1-[2-(1,2,3,4,4~{a},9~{a}-hexahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]methoxymethyl]pyridin-2-yl]-3-[(10~{b}~{R})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]urea

Formula

C37 H41 N9 O3

Formal charge

0

Molecular weight

659.78 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C(Nc1cc(COCc2cn(CCNC3=C4C=CC=CC4=N[CH]5CCCC[CH]35)nn2)ccn1)Nc6cccc7C(=O)N8CCCC[CH]8c67
SMILES OpenEye OEToolkits 2.0.6 c1cc2c(c(c1)NC(=O)Nc3cc(ccn3)COCc4cn(nn4)CCNC5=C6C=CC=CC6=NC7C5CCCC7)C8CCCCN8C2=O
Canonical SMILES CACTVS 3.385 O=C(Nc1cc(COCc2cn(CCNC3=C4C=CC=CC4=N[C@@H]5CCCC[C@H]35)nn2)ccn1)Nc6cccc7C(=O)N8CCCC[C@@H]8c67
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2c(c(c1)NC(=O)Nc3cc(ccn3)COCc4cn(nn4)CCNC5=C6C=CC=CC6=NC7C5CCCC7)[C@H]8CCCCN8C2=O

IUPAC InChI

InChI=1S/C37H41N9O3/c47-36-28-10-7-13-31(34(28)32-14-5-6-18-46(32)36)41-37(48)42-33-20-24(15-16-38-33)22-49-23-25-21-45(44-43-25)19-17-39-35-26-8-1-3-11-29(26)40-30-12-4-2-9-27(30)35/h1,3,7-8,10-11,13,15-16,20-21,27,30,32,39H,2,4-6,9,12,14,17-19,22-23H2,(H2,38,41,42,48)/t27?,30?,32-/m1/s1

IUPAC InChI key

UJAHYENXDKLQNE-TXKQGMEVSA-N
FJK

wwPDB Information

Atom count

90 (49 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-12

Last modified at

2019-05-10

Status

Released

Obsoleted

Not Assigned