Chemical Components in the PDB

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F4O : Summary

Code

F4O

One-letter code

X

Molecule name

6-methoxy-streptovaricin C

Systematic names

Not Assigned

Formula

C40 H53 N O14

Formal charge

0

Molecular weight

771.847 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)[CH]1[CH](O)[CH](C)[CH](O)[CH](C)C=CC=C(C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c(O)c(C)c(OC)c3C(=O)C(=C[C](C)(O)[CH](O)[CH](C)[CH]1O)C)c2O
SMILES OpenEye OEToolkits 2.0.7 Cc1c2c(c3c(c1OC(=O)C)c(c(c(c3O)C)OC)C(=O)C(=CC(C(C(C(C(C(C(C(C(C=CC=C(C(=O)N2)C)C)O)C)O)C(=O)OC)O)C)O)(C)O)C)O
Canonical SMILES CACTVS 3.385 COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C\C=C(C)\C(=O)Nc2c(C)c(OC(C)=O)c3c(c(O)c(C)c(OC)c3C(=O)\C(=C\[C@@](C)(O)[C@@H](O)[C@@H](C)[C@H]1O)C)c2O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c2c(c3c(c1OC(=O)C)c(c(c(c3O)C)OC)C(=O)/C(=C/[C@@](C([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H]([C@@H](/C=C\C=C(\C(=O)N2)/C)C)O)C)O)C(=O)OC)O)C)O)(C)O)/C)O

IUPAC InChI

InChI=1S/C40H53NO14/c1-16-13-12-14-17(2)38(50)41-28-19(4)36(55-23(8)42)24-25(34(28)48)32(46)21(6)35(53-10)26(24)30(44)18(3)15-40(9,52)37(49)22(7)33(47)27(39(51)54-11)31(45)20(5)29(16)43/h12-16,20,22,27,29,31,33,37,43,45-49,52H,1-11H3,(H,41,50)/b13-12-,17-14+,18-15+/t16-,20-,22+,27-,29-,31-,33-,37+,40-/m1/s1

IUPAC InChI key

KVBRXYBSUWPYTK-JYNZOJPESA-N
F4O

wwPDB Information

Atom count

108 (55 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-24

Last modified at

2020-08-07

Status

Released

Obsoleted

Not Assigned