Chemical Components in the PDB

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2AW : Summary

Code

2AW

One-letter code

X

Molecule name

6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2-sulfinopropyl}oxy)-6-oxohexanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2-sulfinopropyl}oxy)-6-oxohexanoic acid
OpenEye OEToolkits 1.7.6 6-[(2R,3S)-2-methyl-4-oxidanyl-4-oxidanylidene-3-(3-oxidanylidenepropylamino)-2-sulfino-butoxy]-6-oxidanylidene-hexanoic acid

Formula

C14 H23 N O9 S

Formal charge

0

Molecular weight

381.399 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCC(S(=O)O)(C(C(=O)O)NCCC=O)C)CCCCC(=O)O
SMILES CACTVS 3.385 C[C](COC(=O)CCCCC(O)=O)([CH](NCCC=O)C(O)=O)[S](O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(COC(=O)CCCCC(=O)O)(C(C(=O)O)NCCC=O)S(=O)O
Canonical SMILES CACTVS 3.385 C[C@](COC(=O)CCCCC(O)=O)([C@@H](NCCC=O)C(O)=O)[S](O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@](COC(=O)CCCCC(=O)O)([C@H](C(=O)O)NCCC=O)S(=O)O

IUPAC InChI

InChI=1S/C14H23NO9S/c1-14(25(22)23,12(13(20)21)15-7-4-8-16)9-24-11(19)6-3-2-5-10(17)18/h8,12,15H,2-7,9H2,1H3,(H,17,18)(H,20,21)(H,22,23)/t12-,14-/m0/s1

IUPAC InChI key

XJDMDWLRMVEPAR-JSGCOSHPSA-N
2AW

wwPDB Information

Atom count

48 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-16

Last modified at

2014-07-25

Status

Released

Obsoleted

Not Assigned