Chemical Components in the PDB

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30P : Summary

Code

30P

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C17 H20 F N3 O4 S

Formal charge

0

Molecular weight

381.422 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1c(cc(cc1)S(=O)(=O)N(C(C(=O)NO)C)Cc2cccc(N)c2)C
SMILES CACTVS 3.385 C[CH](N(Cc1cccc(N)c1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO
SMILES OpenEye OEToolkits 1.9.2 Cc1cc(ccc1F)S(=O)(=O)N(Cc2cccc(c2)N)C(C)C(=O)NO
Canonical SMILES CACTVS 3.385 C[C@@H](N(Cc1cccc(N)c1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc(ccc1F)S(=O)(=O)N(Cc2cccc(c2)N)[C@H](C)C(=O)NO

IUPAC InChI

InChI=1S/C17H20FN3O4S/c1-11-8-15(6-7-16(11)18)26(24,25)21(12(2)17(22)20-23)10-13-4-3-5-14(19)9-13/h3-9,12,23H,10,19H2,1-2H3,(H,20,22)/t12-/m1/s1

IUPAC InChI key

OULLBGRQWIKSBM-GFCCVEGCSA-N
30P

wwPDB Information

Atom count

46 (26 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