Chemical Components in the PDB

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111 : Summary

Code

111

One-letter code

X

Molecule name

(1N)-4-N-BUTOXYPHENYLSULFONYL-(2R)-N-HYDROXYCARBOXAMIDO-(4S)-METHANESULFONYLAMINO-PYRROLIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4S)-1-[(4-butoxyphenyl)sulfonyl]-N-hydroxy-4-[(methylsulfonyl)amino]-D-prolinamide
OpenEye OEToolkits 1.5.0 (1R,2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-(methylsulfonylamino)pyrrolidine-2-carboxamide

Formula

C16 H25 N3 O7 S2

Formal charge

0

Molecular weight

435.516 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1ccc(OCCCC)cc1)N2C(C(=O)NO)CC(NS(=O)(=O)C)C2
SMILES CACTVS 3.341 CCCCOc1ccc(cc1)[S](=O)(=O)N2C[CH](C[CH]2C(=O)NO)N[S](C)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCOc1ccc(cc1)S(=O)(=O)N2CC(CC2C(=O)NO)NS(=O)(=O)C
Canonical SMILES CACTVS 3.341 CCCCOc1ccc(cc1)[S](=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCOc1ccc(cc1)S(=O)(=O)[N@@]2C[C@H](C[C@@H]2C(=O)NO)NS(=O)(=O)C

IUPAC InChI

InChI=1S/C16H25N3O7S2/c1-3-4-9-26-13-5-7-14(8-6-13)28(24,25)19-11-12(18-27(2,22)23)10-15(19)16(20)17-21/h5-8,12,15,18,21H,3-4,9-11H2,1-2H3,(H,17,20)/t12-,15+/m0/s1

IUPAC InChI key

ULDXUWXTVRRUND-SWLSCSKDSA-N
111

wwPDB Information

Atom count

53 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-11-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned