Chemical Components in the PDB

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30H : Summary

Code

30H

One-letter code

X

Molecule name

N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(pyridin-3-ylmethyl)-D-alaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(pyridin-3-ylmethyl)-D-alaninamide
OpenEye OEToolkits 1.9.2 (2R)-2-[(4-fluoranyl-3-methyl-phenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-N-oxidanyl-propanamide

Formula

C16 H18 F N3 O4 S

Formal charge

0

Molecular weight

367.395 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1c(cc(cc1)S(=O)(=O)N(Cc2cccnc2)C(C(=O)NO)C)C
SMILES CACTVS 3.385 C[CH](N(Cc1cccnc1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO
SMILES OpenEye OEToolkits 1.9.2 Cc1cc(ccc1F)S(=O)(=O)N(Cc2cccnc2)C(C)C(=O)NO
Canonical SMILES CACTVS 3.385 C[C@@H](N(Cc1cccnc1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc(ccc1F)S(=O)(=O)N(Cc2cccnc2)[C@H](C)C(=O)NO

IUPAC InChI

InChI=1S/C16H18FN3O4S/c1-11-8-14(5-6-15(11)17)25(23,24)20(12(2)16(21)19-22)10-13-4-3-7-18-9-13/h3-9,12,22H,10H2,1-2H3,(H,19,21)/t12-/m1/s1

IUPAC InChI key

OFKSJKLKSOBXCJ-GFCCVEGCSA-N
30H

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-15

Last modified at

2014-11-07

Status

Released

Obsoleted

Not Assigned