Chemical Components in the PDB

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8WD : Summary

Code

8WD

One-letter code

X

Molecule name

N-{(3-endo)-8-[(trans-4-aminocyclohexyl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(3-endo)-8-[(trans-4-aminocyclohexyl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-[(1~{S},5~{R})-8-(4-azanylcyclohexyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

Formula

C20 H30 N4 O4 S

Formal charge

0

Molecular weight

422.542 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC1CCC(CC1)S(=O)(=O)N2C3CCC2CC(C3)NC(c5noc(C4CC4)c5)=O
SMILES CACTVS 3.385 N[CH]1CC[CH](CC1)[S](=O)(=O)N2[CH]3CC[CH]2C[CH](C3)NC(=O)c4cc(on4)C5CC5
SMILES OpenEye OEToolkits 2.0.6 c1c(onc1C(=O)NC2CC3CCC(C2)N3S(=O)(=O)C4CCC(CC4)N)C5CC5
Canonical SMILES CACTVS 3.385 N[C@H]1CC[C@@H](CC1)[S](=O)(=O)N2[C@H]3CC[C@@H]2C[C@@H](C3)NC(=O)c4cc(on4)C5CC5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c(onc1C(=O)NC2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)C4CCC(CC4)N)C5CC5

IUPAC InChI

InChI=1S/C20H30N4O4S/c21-13-3-7-17(8-4-13)29(26,27)24-15-5-6-16(24)10-14(9-15)22-20(25)18-11-19(28-23-18)12-1-2-12/h11-17H,1-10,21H2,(H,22,25)/t13-,14-,15+,16-,17-

IUPAC InChI key

JYZQPJRVTADXNE-BSBCAUIJSA-N
8WD

wwPDB Information

Atom count

59 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-10

Last modified at

2018-03-02

Status

Released

Obsoleted

Not Assigned