Chemical Components in the PDB

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A14 : Summary

Code

A14

One-letter code

X

Molecule name

(1S,4S,5S,7R)-7-{[(5S)-5-AMINO-5-CARBOXYPENTANOYL]AMINO}-3,3-DIMETHYL-6-OXO-2-THIABICYCLO[3.2.0]HEPTANE-4-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,4S,5S,7R)-7-{[(5S)-5-amino-5-carboxypentanoyl]amino}-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
OpenEye OEToolkits 1.5.0 (1S,4S,5S,7R)-7-[[(5S)-5-amino-6-hydroxy-6-oxo-hexanoyl]amino]-3,3-dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid

Formula

C15 H22 N2 O6 S

Formal charge

0

Molecular weight

358.41 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1C(SC2C(C(=O)C12)NC(=O)CCCC(C(=O)O)N)(C)C
SMILES CACTVS 3.341 CC1(C)S[CH]2[CH](NC(=O)CCC[CH](N)C(O)=O)C(=O)[CH]2[CH]1C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC1(C(C2C(S1)C(C2=O)NC(=O)CCCC(C(=O)O)N)C(=O)O)C
Canonical SMILES CACTVS 3.341 CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)C(O)=O)C(=O)[C@@H]2[C@H]1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1([C@@H]([C@@H]2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@@H](C(=O)O)N)C(=O)O)C

IUPAC InChI

InChI=1S/C15H22N2O6S/c1-15(2)9(14(22)23)8-11(19)10(12(8)24-15)17-7(18)5-3-4-6(16)13(20)21/h6,8-10,12H,3-5,16H2,1-2H3,(H,17,18)(H,20,21)(H,22,23)/t6-,8-,9-,10+,12-/m0/s1

IUPAC InChI key

FIHUDIADLMVJET-CEAFUOJOSA-N
A14

wwPDB Information

Atom count

46 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-12-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned