Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

EFO : Summary

Code

EFO

One-letter code

X

Molecule name

Oligomycin A

Synonyms

(1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,27R,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-3H,9H,13H-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,9,13-trione

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,27R,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-3H,9H,13H-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,9,13-trione
OpenEye OEToolkits 1.7.6 (1S,4R,5E,5'S,6'S,7E,10R,11S,12R,14S,15R,16R,18S,19R,20S,21E,25R,26S,27R,29R)-4-ethyl-5',10,12,14,16,18,20,26,29-nonamethyl-11,12,15,19-tetrakis(oxidanyl)-6'-[(2R)-2-oxidanylpropyl]spiro[24,28-dioxabicyclo[23.3.1]nonacosa-5,7,21-triene-27,2'-oxane]-13,17,23-trione

Formula

C45 H74 O11

Formal charge

0

Molecular weight

791.062 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2C(O)(C)C(O)C(C)CC=CC=CC(CC)CCC3OC1(OC(C(CC1)C)CC(O)C)C(C)C(OC(=O)C=CC(C)C(O)C(C(=O)C(C)C(O)C2C)C)C3C
SMILES CACTVS 3.370 CC[CH]1CC[CH]2O[C]3(CC[CH](C)[CH](C[CH](C)O)O3)[CH](C)[CH](OC(=O)C=C[CH](C)[CH](O)[CH](C)C(=O)[CH](C)[CH](O)[CH](C)C(=O)[C](C)(O)[CH](O)[CH](C)CC=CC=C1)[CH]2C
SMILES OpenEye OEToolkits 1.7.6 CCC1CCC2C(C(C(C3(O2)CCC(C(O3)CC(C)O)C)C)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C
Canonical SMILES CACTVS 3.370 CC[C@@H]/1CC[C@@H]2O[C@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)[C@@H](C)[C@H](OC(=O)/C=C/[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@](C)(O)[C@@H](O)[C@H](C)C\C=C\C=C/1)[C@@H]2C
Canonical SMILES OpenEye OEToolkits 1.7.6 CC[C@@H]\1CC[C@H]2[C@H]([C@H]([C@@H]([C@]3(O2)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@]([C@H]([C@@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C

IUPAC InChI

InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m0/s1

IUPAC InChI key

MNULEGDCPYONBU-AWJDAWNUSA-N
EFO

wwPDB Information

Atom count

130 (56 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-23

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned