Chemical Components in the PDB

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JWP : Summary

Code

JWP

One-letter code

X

Molecule name

N-[(2S)-1-(hydroxyamino)-3-methyl-3-{[(oxetan-3-yl)methyl]sulfonyl}-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S)-1-(hydroxyamino)-3-methyl-3-{[(oxetan-3-yl)methyl]sulfonyl}-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide
OpenEye OEToolkits 2.0.6 ~{N}-[(2~{R})-3-methyl-3-(oxetan-3-ylmethylsulfonyl)-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-(6-oxidanylhexa-1,3-diynyl)benzamide

Formula

C22 H26 N2 O7 S

Formal charge

0

Molecular weight

462.516 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(S(C(C)(C(C(=O)NO)NC(c1ccc(C#CC#CCCO)cc1)=O)C)(=O)=O)C2COC2
SMILES CACTVS 3.385 CC(C)([CH](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](=O)(=O)CC2COC2
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)(=O)CC2COC2
Canonical SMILES CACTVS 3.385 CC(C)([C@@H](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](=O)(=O)CC2COC2
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)(=O)CC2COC2

IUPAC InChI

InChI=1S/C22H26N2O7S/c1-22(2,32(29,30)15-17-13-31-14-17)19(21(27)24-28)23-20(26)18-10-8-16(9-11-18)7-5-3-4-6-12-25/h8-11,17,19,25,28H,6,12-15H2,1-2H3,(H,23,26)(H,24,27)/t19-/m0/s1

IUPAC InChI key

HUQFNHQVVJRSBA-IBGZPJMESA-N
JWP

wwPDB Information

Atom count

58 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-05

Last modified at

2019-07-12

Status

Released

Obsoleted

Not Assigned