Chemical Components in the PDB

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SMA : Summary

Code

SMA

One-letter code

X

Molecule name

STIGMATELLIN A

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.2 2-[(3S,4S,5S,6S,9E,11E)-4,6-dimethoxy-3,5,11-trimethyl-trideca-7,9,11-trienyl]-5,7-dimethoxy-3-methyl-8-oxidanyl-chromen-4-one

Formula

C30 H42 O7

Formal charge

0

Molecular weight

514.65 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 CO[CH](C=CC=CC(C)=CC)[CH](C)[CH](OC)[CH](C)CCC1=C(C)C(=O)c2c(OC)cc(OC)c(O)c2O1
SMILES OpenEye OEToolkits 1.7.2 CC=C(C)C=CC=CC(C(C)C(C(C)CCC1=C(C(=O)c2c(cc(c(c2O1)O)OC)OC)C)OC)OC
Canonical SMILES CACTVS 3.370 CO[C@@H](\C=C\C=C\C(C)=C\C)[C@@H](C)[C@@H](OC)[C@@H](C)CCC1=C(C)C(=O)c2c(OC)cc(OC)c(O)c2O1
Canonical SMILES OpenEye OEToolkits 1.7.2 C/C=C(\C)/C=C/C=C[C@@H]([C@@H](C)[C@H]([C@@H](C)CCC1=C(C(=O)c2c(cc(c(c2O1)O)OC)OC)C)OC)OC

IUPAC InChI

InChI=1S/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10-14,17,19,21-22,29,32H,15-16H2,1-9H3/b13-11+,14-12?,18-10+/t19-,21+,22-,29-/m0/s1

IUPAC InChI key

UZHDGDDPOPDJGM-WPPYOTIYSA-N
SMA

wwPDB Information

Atom count

79 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-09-20

Status

Released

Obsoleted

Not Assigned