Chemical Components in the PDB

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X9S : Summary

Code

X9S

One-letter code

X

Molecule name

3-tert-butyl-N-[(1R)-6-{2-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-tert-butyl-N-[(1R)-6-{2-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide
OpenEye OEToolkits 2.0.7 3-~{tert}-butyl-~{N}-[(1~{R})-6-[2-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-3~{H}-imidazo[4,5-b]pyridin-7-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide

Formula

C32 H36 N8 O3

Formal charge

0

Molecular weight

580.68 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc2c(c1)CCCC2NC(c3nc(no3)C(C)(C)C)=O)c4ccnc5c4nc(n5)c7c(C)n(C6CCOCC6)nc7
SMILES CACTVS 3.385 Cc1n(ncc1c2[nH]c3nccc(c4ccc5[CH](CCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)c3n2)C7CCOCC7
SMILES OpenEye OEToolkits 2.0.7 Cc1c(cnn1C2CCOCC2)c3[nH]c4c(n3)c(ccn4)c5ccc6c(c5)CCCC6NC(=O)c7nc(no7)C(C)(C)C
Canonical SMILES CACTVS 3.385 Cc1n(ncc1c2[nH]c3nccc(c4ccc5[C@@H](CCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)c3n2)C7CCOCC7
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cnn1C2CCOCC2)c3[nH]c4c(n3)c(ccn4)c5ccc6c(c5)CCC[C@H]6NC(=O)c7nc(no7)C(C)(C)C

IUPAC InChI

InChI=1S/C32H36N8O3/c1-18-24(17-34-40(18)21-11-14-42-15-12-21)27-36-26-23(10-13-33-28(26)37-27)20-8-9-22-19(16-20)6-5-7-25(22)35-29(41)30-38-31(39-43-30)32(2,3)4/h8-10,13,16-17,21,25H,5-7,11-12,14-15H2,1-4H3,(H,35,41)(H,33,36,37)/t25-/m1/s1

IUPAC InChI key

IWJJKWNPIYKQNB-RUZDIDTESA-N
X9S

wwPDB Information

Atom count

79 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-07

Last modified at

2021-05-14

Status

Released

Obsoleted

Not Assigned