Chemical Components in the PDB

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X9Y : Summary

Code

X9Y

One-letter code

X

Molecule name

3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
OpenEye OEToolkits 2.0.7 3-~{tert}-butyl-~{N}-[(5~{R})-2-[2-(3,5-dimethyl-1-propan-2-yl-pyrazol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide

Formula

C32 H38 N8 O2

Formal charge

0

Molecular weight

566.697 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc3c(c1)CCCCC3NC(c2nc(no2)C(C)(C)C)=O)c4c5c(ncc4)nc(n5)c6c(C)nn(c6C)C(C)C
SMILES CACTVS 3.385 CC(C)n1nc(C)c(c1C)c2[nH]c3nccc(c4ccc5[CH](CCCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)c3n2
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(n(n1)C(C)C)C)c2[nH]c3c(n2)c(ccn3)c4ccc5c(c4)CCCCC5NC(=O)c6nc(no6)C(C)(C)C
Canonical SMILES CACTVS 3.385 CC(C)n1nc(C)c(c1C)c2[nH]c3nccc(c4ccc5[C@@H](CCCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)c3n2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(n(n1)C(C)C)C)c2[nH]c3c(n2)c(ccn3)c4ccc5c(c4)CCCC[C@H]5NC(=O)c6nc(no6)C(C)(C)C

IUPAC InChI

InChI=1S/C32H38N8O2/c1-17(2)40-19(4)25(18(3)38-40)27-35-26-23(14-15-33-28(26)36-27)21-12-13-22-20(16-21)10-8-9-11-24(22)34-29(41)30-37-31(39-42-30)32(5,6)7/h12-17,24H,8-11H2,1-7H3,(H,34,41)(H,33,35,36)/t24-/m1/s1

IUPAC InChI key

XHKFYFCKCXKVPO-XMMPIXPASA-N
X9Y

wwPDB Information

Atom count

80 (42 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