Chemical Components in the PDB

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27S : Summary

Code

27S

One-letter code

X

Molecule name

(5R,9R,10S)-10-(acetylamino)-2-amino-4-oxo-9-(pentan-3-yloxy)-1-thia-3-azaspiro[4.5]deca-2,6-diene-7-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R,9R,10S)-10-(acetylamino)-2-amino-4-oxo-9-(pentan-3-yloxy)-1-thia-3-azaspiro[4.5]deca-2,6-diene-7-carboxylic acid
OpenEye OEToolkits 1.7.6 (6R,9R,10S)-10-acetamido-2-azanyl-4-oxidanylidene-9-pentan-3-yloxy-1-thia-3-azaspiro[4.5]deca-2,6-diene-7-carboxylic acid

Formula

C16 H23 N3 O5 S

Formal charge

0

Molecular weight

369.436 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C2=CC1(SC(=NC1=O)N)C(NC(=O)C)C(OC(CC)CC)C2
SMILES CACTVS 3.385 CCC(CC)O[CH]1CC(=C[C]2(SC(=NC2=O)N)[CH]1NC(C)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CCC(CC)OC1CC(=CC2(C1NC(=O)C)C(=O)N=C(S2)N)C(=O)O
Canonical SMILES CACTVS 3.385 CCC(CC)O[C@@H]1CC(=C[C@@]2(SC(=NC2=O)N)[C@H]1NC(C)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCC(CC)O[C@@H]1CC(=C[C@@]2([C@H]1NC(=O)C)C(=O)N=C(S2)N)C(=O)O

IUPAC InChI

InChI=1S/C16H23N3O5S/c1-4-10(5-2)24-11-6-9(13(21)22)7-16(12(11)18-8(3)20)14(23)19-15(17)25-16/h7,10-12H,4-6H2,1-3H3,(H,18,20)(H,21,22)(H2,17,19,23)/t11-,12+,16-/m1/s1

IUPAC InChI key

YPLGHUGDNRYXJS-BFQNTYOBSA-N
27S

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

2013-09-06

Last modified at

2014-01-10

Status

Released

Obsoleted

Not Assigned