Chemical Components in the PDB

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G93 : Summary

Code

G93

One-letter code

X

Molecule name

4-{2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-piperidin-3-ylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl}-2-methylbut-3 -yn-2-ol

Synonyms

GSK690693

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-piperidin-3-ylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl}-2-methylbut-3-yn-2-ol
OpenEye OEToolkits 1.7.0 4-[2-(4-azanyl-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[[(3S)-piperidin-3-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]-2-methyl-but-3-yn-2-ol

Formula

C21 H27 N7 O3

Formal charge

0

Molecular weight

425.484 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1onc(N)c1c2nc4c(n2CC)c(OCC3CCCNC3)cnc4C#CC(O)(C)C
SMILES CACTVS 3.370 CCn1c(nc2c(ncc(OC[CH]3CCCNC3)c12)C#CC(C)(C)O)c4nonc4N
SMILES OpenEye OEToolkits 1.7.0 CCn1c2c(cnc(c2nc1c3c(non3)N)C#CC(C)(C)O)OCC4CCCNC4
Canonical SMILES CACTVS 3.370 CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C)(C)O)c4nonc4N
Canonical SMILES OpenEye OEToolkits 1.7.0 CCn1c2c(cnc(c2nc1c3c(non3)N)C#CC(C)(C)O)OC[C@H]4CCCNC4

IUPAC InChI

InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1

IUPAC InChI key

KGPGFQWBCSZGEL-ZDUSSCGKSA-N
G93

wwPDB Information

Atom count

58 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-05-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned