Chemical Components in the PDB

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FB : Summary

Code

FB

One-letter code

X

Molecule name

5A-FORMYLBICYCLOMYCIN

Systematic names

ProgramVersionName
ACDLabs 10.04 (2Z)-{(1S,6R)-6-hydroxy-8,10-dioxo-1-[(1S,2S)-1,2,3-trihydroxy-2-methylpropyl]-2-oxa-7,9-diazabicyclo[4.2.2]dec-5-ylidene}ethanal
OpenEye OEToolkits 1.5.0 2-[(1R,6S)-1-hydroxy-8,10-dioxo-6-[(1S,2S)-1,2,3-trihydroxy-2-methyl-propyl]-5-oxa-7,9-diazabicyclo[4.2.2]decan-2-ylidene]ethanal

Formula

C13 H18 N2 O8

Formal charge

0

Molecular weight

330.291 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2NC1(OCCC(=C\C=O)\C2(O)NC1=O)C(O)C(O)(C)CO
SMILES CACTVS 3.341 C[C](O)(CO)[CH](O)[C]12NC(=O)[C](O)(NC1=O)C(CCO2)=CC=O
SMILES OpenEye OEToolkits 1.5.0 CC(CO)(C(C12C(=O)NC(C(=CC=O)CCO1)(C(=O)N2)O)O)O
Canonical SMILES CACTVS 3.341 C[C@](O)(CO)[C@H](O)[C@@]12NC(=O)[C@@](O)(NC1=O)\C(CCO2)=C/C=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@](CO)([C@@H]([C@@]12C(=O)N[C@@](C(=CC=O)CCO1)(C(=O)N2)O)O)O

IUPAC InChI

InChI=1S/C13H18N2O8/c1-11(21,6-17)8(18)13-10(20)14-12(22,9(19)15-13)7(2-4-16)3-5-23-13/h2,4,8,17-18,21-22H,3,5-6H2,1H3,(H,14,20)(H,15,19)/b7-2-/t8-,11-,12+,13-/m0/s1

IUPAC InChI key

OWCIDQJNPLMOMK-QQMRGYPNSA-N
FB

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-10-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned