Chemical Components in the PDB

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347 : Summary

Code

347

One-letter code

X

Molecule name

TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLATE

Systematic names

ProgramVersionName
ACDLabs 10.04 tert-butyl 4-({[4-(but-2-yn-1-ylamino)phenyl]sulfonyl}methyl)-4-(hydroxycarbamoyl)piperidine-1-carboxylate
OpenEye OEToolkits 1.5.0 tert-butyl 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate

Formula

C22 H31 N3 O6 S

Formal charge

0

Molecular weight

465.563 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1ccc(NCC#CC)cc1)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2
SMILES CACTVS 3.341 CC#CCNc1ccc(cc1)[S](=O)(=O)CC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)NO
SMILES OpenEye OEToolkits 1.5.0 CC#CCNc1ccc(cc1)S(=O)(=O)CC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)NO
Canonical SMILES CACTVS 3.341 CC#CCNc1ccc(cc1)[S](=O)(=O)CC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)NO
Canonical SMILES OpenEye OEToolkits 1.5.0 CC#CCNc1ccc(cc1)S(=O)(=O)CC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)NO

IUPAC InChI

InChI=1S/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26)

IUPAC InChI key

RXFCFGLSOUOCEA-UHFFFAOYSA-N
347

wwPDB Information

Atom count

63 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-04-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned