ChemComp-BID: BISTRAMIDE A

Basic information

• Entry: Database: PDB chemical components / ID: BID
• Name: Name: bistramide A; Synonyms: (2S,3R)-3-HYDROXY-N-(3-{(2R,3S,6S,8S)-8-[(3S,4E,6S)-6-HYDROXY-3,5-DIMETHYLHEPT-4-EN-1-YL]-3-METHYL-1,7-DIOXASPIRO[5.5]U
• Comment: toxin*YM

Chemical information

Composition

Formula: C₄₀H₆₈N₂O₈ / Number of atoms: 118 / Formula weight: 704.977 / Formal charge: 0

Others

2fxu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BID / Model coordinates PDB-ID: 2FXU

History

Create component	Feb 9, 2006
Modify descriptor	Jun 4, 2011
Modify synonyms	Jun 5, 2020

• External links: UniChem / ChemSpider / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 10.04: O=C(/C=C/C)CC1OC(C(C)CC1)CC(=O)NCC(O)C(C(=O)NCCCC3OC2(OC(CCC2)CCC(\C=C(/C)C(O)C)C)CCC3C)C
• CACTVS 3.341: CC=CC(=O)C[CH]1CC[CH](C)[CH](CC(=O)NC[CH](O)[CH](C)C(=O)NCCC[CH]2O[C]3(CCC[CH](CC[CH](C)C=C(C)[CH](C)O)O3)CC[CH]2C)O1
• OpenEye OEToolkits 1.5.0: CC=CC(=O)CC1CCC(C(O1)CC(=O)NCC(C(C)C(=O)NCCCC2C(CCC3(O2)CCCC(O3)CCC(C)C=C(C)C(C)O)C)O)C

SMILES CANONICAL

• CACTVS 3.341: C/C=C/C(=O)C[C@H]1CC[C@H](C)[C@H](CC(=O)NC[C@H](O)[C@H](C)C(=O)NCCC[C@H]2O[C@@]3(CCC[C@@H](CC[C@H](C)\C=C(/C)[C@H](C)O)O3)CC[C@@H]2C)O1
• OpenEye OEToolkits 1.5.0: C\C=C\C(=O)C[C@H]1CC[C@@H]([C@@H](O1)CC(=O)NC[C@@H]([C@H](C)C(=O)NCCC[C@@H]2[C@H](CC[C@@]3(O2)CCC[C@H](O3)CC[C@H](C)\C=C(/C)\[C@H](C)O)C)O)C

InChI

• InChI 1.03: InChI=1S/C40H68N2O8/c1-8-11-32(44)23-34-17-15-27(3)37(48-34)24-38(46)42-25-35(45)30(6)39(47)41-21-10-13-36-28(4)18-20-40(50-36)19-9-12-33(49-40)16-14-26(2)22-29(5)31(7)43/h8,11,22,26-28,30-31,33-37,43,45H,9-10,12-21,23-25H2,1-7H3,(H,41,47)(H,42,46)/b11-8+,29-22+/t26-,27-,28-,30-,31-,33-,34+,35-,36+,37-,40-/m0/s1

InChIKey

• InChI 1.03: HXZRMADPDYFMEB-CPBPHPDTSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: (2S,3R)-3-hydroxy-N-(3-{(2R,3S,6S,8S)-8-[(3S,4E,6S)-6-hydroxy-3,5-dimethylhept-4-en-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl}propyl)-2-methyl-4-[({(2S,3S,6R)-3-methyl-6-[(3E)-2-oxopent-3-en-1-yl]tetrahydro-2H-pyran-2-yl}acetyl)amino]butanamide
• OpenEye OEToolkits 1.5.0: (2S,3R)-3-hydroxy-N-[3-[(3S,4R,6S,10S)-10-[(E,3S,6S)-6-hydroxy-3,5-dimethyl-hept-4-enyl]-3-methyl-5,11-dioxaspiro[5.5]undecan-4-yl]propyl]-2-methyl-4-[2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]ethanoylamino]butanamide

PDB entries

Showing all 1 items

PDB-2fxu:
X-ray Structure of Bistramide A- Actin Complex at 1.35 A resolution.