Chemical Components in the PDB

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HUM : Summary

Code

HUM

One-letter code

X

Molecule name

(2S)-4-{4-[4-(benzyloxy)-2-fluorophenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-4-{4-[4-(benzyloxy)-2-fluorophenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
OpenEye OEToolkits 2.0.6 (2~{S})-4-[4-(2-fluoranyl-4-phenylmethoxy-phenyl)-2-oxidanylidene-pyridin-1-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide

Formula

C24 H25 F N2 O6 S

Formal charge

0

Molecular weight

488.529 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C3(C=C(c1ccc(cc1F)OCc2ccccc2)C=CN3CCC(C)(S(C)(=O)=O)C(NO)=O)=O
SMILES CACTVS 3.385 C[C](CCN1C=CC(=CC1=O)c2ccc(OCc3ccccc3)cc2F)(C(=O)NO)[S](C)(=O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(CCN1C=CC(=CC1=O)c2ccc(cc2F)OCc3ccccc3)(C(=O)NO)S(=O)(=O)C
Canonical SMILES CACTVS 3.385 C[C@](CCN1C=CC(=CC1=O)c2ccc(OCc3ccccc3)cc2F)(C(=O)NO)[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@](CCN1C=CC(=CC1=O)c2ccc(cc2F)OCc3ccccc3)(C(=O)NO)S(=O)(=O)C

IUPAC InChI

InChI=1S/C24H25FN2O6S/c1-24(23(29)26-30,34(2,31)32)11-13-27-12-10-18(14-22(27)28)20-9-8-19(15-21(20)25)33-16-17-6-4-3-5-7-17/h3-10,12,14-15,30H,11,13,16H2,1-2H3,(H,26,29)/t24-/m0/s1

IUPAC InChI key

RPIBMYVEZQVKQW-DEOSSOPVSA-N
HUM

wwPDB Information

Atom count

59 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-20

Last modified at

2019-06-21

Status

Released

Obsoleted

Not Assigned