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- ChemComp-LMB: Leptomycin B, bound form -

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Basic information

EntryDatabase: PDB chemical components / ID: LMB
NameName: Leptomycin B, bound form
Commentantifungal, antibiotic*YM

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Chemical information

Composition
Formula: C33H52O7 / Number of atoms: 92 / Formula weight: 560.762 / Formal charge: 0
Others

4hat

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LMB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HAT
History
Create componentOct 11, 2012
Initial releaseJan 4, 2013
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(O)CCC(C)C(O)/C=C/C(=C\C(C)C/C=C/C(=C/C(C(=O)C(C)C(O)C(C)CC(=C\C(=O)O)\C)C)C)CC
CACTVS 3.370CCC(C=C[CH](O)[CH](C)CCC(O)=O)=C[CH](C)CC=CC(C)=C[CH](C)C(=O)[CH](C)[CH](O)[CH](C)CC(C)=CC(O)=O
OpenEye OEToolkits 1.7.6CCC(=CC(C)CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC(=O)O)C)O)C)C=CC(C(C)CCC(=O)O)O

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SMILES CANONICAL

CACTVS 3.370CCC(/C=C/[C@H](O)[C@@H](C)CCC(O)=O)=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC(/C)=C/C(O)=O
OpenEye OEToolkits 1.7.6CC/C(=C/[C@H](C)C/C=C/C(=C/[C@@H](C)C(=O)[C@@H](C)[C@@H]([C@@H](C)C/C(=C/C(=O)O)/C)O)/C)/C=C/[C@@H]([C@@H](C)CCC(=O)O)O

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InChI

InChI 1.03InChI=1S/C33H52O7/c1-9-28(14-15-29(34)24(5)13-16-30(35)36)19-22(3)12-10-11-21(2)17-25(6)32(39)27(8)33(40)26(7)18-23(4)20-31(37)38/h10-11,14-15,17,19-20,22,24-27,29,33-34,40H,9,12-13,16,18H2,1-8H3,(H,35,36)(H,37,38)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1

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InChIKey

InChI 1.03GCBBLAVMGONVHO-XYERBDPFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20R,21S)-17-ethyl-6,20-dihydroxy-3,5,7,9,11,15,21-heptamethyl-8-oxotetracosa-2,10,12,16,18-pentaenedioic acid
OpenEye OEToolkits 1.7.6(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20R,21S)-17-ethyl-3,5,7,9,11,15,21-heptamethyl-6,20-bis(oxidanyl)-8-oxidanylidene-tetracosa-2,10,12,16,18-pentaenedioic acid

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PDB entries

Showing all 5 items

PDB-4hat:
Crystal structure of CRM1 inhibitor Leptomycin B in complex with CRM1-Ran-RanBP1

PDB-4haw:
Crystal structure of CRM1 inhibitor Leptomycin B in complex with CRM1(K548A)-Ran-RanBP1

PDB-4hay:
Crystal structure of CRM1 inhibitor Leptomycin B in complex with CRM1(K548E,K579Q)-Ran-RanBP1

PDB-4hb4:
Crystal structure of CRM1 inhibitor Leptomycin B in complex with CRM1(537DLTVK541/GLCEQ)-Ran-RanBP1

PDB-6tvo:
Human CRM1-RanGTP in complex with Leptomycin B

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