Chemical Components in the PDB

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M7C : Summary

Code

M7C

One-letter code

X

Molecule name

N-[(2Z,5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-4-oxo-6-oxa-1-thia-3-azaspiro[4.5]dec-2-ylidene]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2Z,5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-4-oxo-6-oxa-1-thia-3-azaspiro[4.5]dec-2-ylidene]benzamide
OpenEye OEToolkits 1.7.6 (NZ)-N-[(6R,7R,8S,9S,10R)-7-(hydroxymethyl)-8,9,10-tris(oxidanyl)-4-oxidanylidene-6-oxa-1-thia-3-azaspiro[4.5]decan-2-ylidene]benzamide

Formula

C15 H16 N2 O7 S

Formal charge

0

Molecular weight

368.362 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3NC(=N/C(=O)c1ccccc1)/SC32OC(C(O)C(O)C2O)CO
SMILES CACTVS 3.385 OC[CH]1O[C]2(SC(NC2=O)=NC(=O)c3ccccc3)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(=O)N=C2NC(=O)C3(S2)C(C(C(C(O3)CO)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@@]2(SC(NC2=O)=NC(=O)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(=O)/N=C\2/NC(=O)[C@]3(S2)[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

IUPAC InChI

InChI=1S/C15H16N2O7S/c18-6-8-9(19)10(20)11(21)15(24-8)13(23)17-14(25-15)16-12(22)7-4-2-1-3-5-7/h1-5,8-11,18-21H,6H2,(H,16,17,22,23)/t8-,9-,10+,11-,15-/m1/s1

IUPAC InChI key

FROKMWINLHSJAI-XKJBLICVSA-N
M7C

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-15

Last modified at

2014-08-01

Status

Released

Obsoleted

Not Assigned